N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-1-methyl-3-(thiophene-2-carbonyl)indole-5-carboxamide

C39H35N3O4S2 — CID 158412425

IUPACN-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-1-methyl-3-(thiophene-2-carbonyl)indole-5-carboxamide
SMILESCn1cc(C(=O)c2cccs2)c2cc(C(=O)NCc3ccc(CN(CCSc4ccccc4)Cc4ccc5c(c4)OCO5)cc3)ccc21
InChIInChI=1S/C39H35N3O4S2/c1-41-25-33(38(43)37-8-5-18-48-37)32-21-30(14-15-34(32)41)39(44)40-22-27-9-11-28(12-10-27)23-42(17-19-47-31-6-3-2-4-7-31)24-29-13-16-35-36(20-29)46-26-45-35/h2-16,18,20-21,25H,17,19,22-24,26H2,1H3,(H,40,44)
InChIKeyLANGNNPLNIDNAG-UHFFFAOYSA-N
MW673.86 g/mol
LogP7.92
Rot. Bonds13

About N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-1-methyl-3-(thiophene-2-carbonyl)indole-5-carboxamide

N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-1-methyl-3-(thiophene-2-carbonyl)indole-5-carboxamide (PubChem CID 158412425) has the molecular formula C39H35N3O4S2 and a molecular weight of 673.86 g/mol. Its IUPAC name is N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-1-methyl-3-(thiophene-2-carbonyl)indole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-1-methyl-3-(thiophene-2-carbonyl)indole-5-carboxamide
PubChem CID158412425
Molecular FormulaC39H35N3O4S2
Molecular Weight673.86 g/mol
Exact Mass673.21
IUPAC NameN-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-1-methyl-3-(thiophene-2-carbonyl)indole-5-carboxamide
SMILESCn1cc(C(=O)c2cccs2)c2cc(C(=O)NCc3ccc(CN(CCSc4ccccc4)Cc4ccc5c(c4)OCO5)cc3)ccc21
InChIInChI=1S/C39H35N3O4S2/c1-41-25-33(38(43)37-8-5-18-48-37)32-21-30(14-15-34(32)41)39(44)40-22-27-9-11-28(12-10-27)23-42(17-19-47-31-6-3-2-4-7-31)24-29-13-16-35-36(20-29)46-26-45-35/h2-16,18,20-21,25H,17,19,22-24,26H2,1H3,(H,40,44)
InChIKeyLANGNNPLNIDNAG-UHFFFAOYSA-N
XLogP7.92
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.86
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-(2-((1-(2-(3,4-dimethoxybenzamido)ethyl)-1H-indol-3-yl)thio)acetamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 4982907
[7-[(3,4-dimethoxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-(1-ethylindol-3-yl)methanone
CID 60168601
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[oxo(thiophen-2-yl)methyl]-1-indolyl]acetamide
CID 1088996
Thiophene-2-carboxylic acid benzo[1,3]dioxol-5-ylmethyl-(cyclohexylcarbamoyl-quinolin-6-yl-methyl)-amide
CID 3219099
N-(2-(3-((2-((benzo[d][1,3]dioxol-5-ylmethyl)amino)-2-oxoethyl)thio)-1H-indol-1-yl)ethyl)-2-fluorobenzamide
CID 4091758
N-[(2H-1,3-Benzodioxol-5-YL)methyl]-6-(thiophen-2-YL)pyridine-3-carboxamide
CID 53149834
N-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-N-(1-methylpiperidin-4-yl)thieno[3,2-b]pyrrole-6-carboxamide
CID 6489294
N-(2-(3-((2-((benzo[d][1,3]dioxol-5-ylmethyl)amino)-2-oxoethyl)thio)-1H-indol-1-yl)ethyl)-4-methylbenzamide
CID 4419928
N-(1,3-benzodioxol-5-ylmethyl)-6-(3-thienyl)nicotinamide
CID 53149708
N-[2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2,6-difluorobenzamide
CID 3504830
(1-ethylindol-3-yl)-[7-[[3-methoxy-4-(trifluoromethoxy)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methanone
CID 68287587
N-[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 121298338

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-1-methyl-3-(thiophene-2-carbonyl)indole-5-carboxamide?
The IUPAC name of N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-1-methyl-3-(thiophene-2-carbonyl)indole-5-carboxamide (CID 158412425) is N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-1-methyl-3-(thiophene-2-carbonyl)indole-5-carboxamide.
What is the SMILES notation for N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-1-methyl-3-(thiophene-2-carbonyl)indole-5-carboxamide?
The canonical SMILES for N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-1-methyl-3-(thiophene-2-carbonyl)indole-5-carboxamide is Cn1cc(C(=O)c2cccs2)c2cc(C(=O)NCc3ccc(CN(CCSc4ccccc4)Cc4ccc5c(c4)OCO5)cc3)ccc21.
What is the InChIKey of N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-1-methyl-3-(thiophene-2-carbonyl)indole-5-carboxamide?
The InChIKey is LANGNNPLNIDNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N3O4S2/c1-41-25-33(38(43)37-8-5-18-48-37)32-21-30(14-15-34(32)41)39(44)40-22-27-9-11-28(12-10-27)23-42(17-19-47-31-6-3-2-4-7-31)24-29-13-16-35-36(20-29)46-26-45-35/h2-16,18,20-21,25H,17,19,22-24,26H2,1H3,(H,40,44).
What are the key properties of N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-1-methyl-3-(thiophene-2-carbonyl)indole-5-carboxamide?
N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-1-methyl-3-(thiophene-2-carbonyl)indole-5-carboxamide has a molecular weight of 673.86 g/mol, XLogP of 7.92, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-1-methyl-3-(thiophene-2-carbonyl)indole-5-carboxamide is sourced from PubChem (CID 158412425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).