ASS

(E)-N-methyl-N-[[1-methyl-5-[3-[1-(phenylmethyl)piperidin-4-yl]propoxy]indol-2-yl]methyl]prop-1-en-1-amine

Created:	2014-03-03
Last modified:	2021-03-13

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Chemical Details
Formal Charge	0
Atom Count	72
Chiral Atom Count	0
Bond Count	75
Aromatic Bond Count	16

2D diagram of ASS

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Chemical Component Summary
Name	(E)-N-methyl-N-[[1-methyl-5-[3-[1-(phenylmethyl)piperidin-4-yl]propoxy]indol-2-yl]methyl]prop-1-en-1-amine
Synonyms	ASS234, bound form
Systematic Name (OpenEye OEToolkits)	(E)-N-methyl-N-[[1-methyl-5-[3-[1-(phenylmethyl)piperidin-4-yl]propoxy]indol-2-yl]methyl]prop-1-en-1-amine
Formula	C₂₉ H₃₉ N₃ O
Molecular Weight	445.639
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC=CN(C)Cc1cc2cc(OCCCC3CCN(CC3)Cc4ccccc4)ccc2n1C
SMILES	OpenEye OEToolkits	1.7.6	CC=CN(C)Cc1cc2cc(ccc2n1C)OCCCC3CCN(CC3)Cc4ccccc4
Canonical SMILES	CACTVS	3.385	C\C=C\N(C)Cc1cc2cc(OCCCC3CCN(CC3)Cc4ccccc4)ccc2n1C
Canonical SMILES	OpenEye OEToolkits	1.7.6	C/C=C/N(C)Cc1cc2cc(ccc2n1C)OCCCC3CCN(CC3)Cc4ccccc4
InChI	InChI	1.03	InChI=1S/C29H39N3O/c1-4-16-30(2)23-27-20-26-21-28(12-13-29(26)31(27)3)33-19-8-11-24-14-17-32(18-15-24)22-25-9-6-5-7-10-25/h4-7,9-10,12-13,16,20-21,24H,8,11,14-15,17-19,22-23H2,1-3H3/b16-4+
InChIKey	InChI	1.03	ALOOECSBFUZTAZ-AYSLTRBKSA-N

Related Resource References

Resource Name	Reference
PubChem	137348945

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