7-(azepan-4-ylmethyl)-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-1-methylindole-2-carboxamide

C29H40N4O2S — CID 91154168

IUPAC7-(azepan-4-ylmethyl)-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-1-methylindole-2-carboxamide
SMILESCOc1c(NSC)cc(C(C)(C)C)cc1NC(=O)c1cc2cccc(CC3CCCNCC3)c2n1C
InChIInChI=1S/C29H40N4O2S/c1-29(2,3)22-17-23(27(35-5)24(18-22)32-36-6)31-28(34)25-16-21-11-7-10-20(26(21)33(25)4)15-19-9-8-13-30-14-12-19/h7,10-11,16-19,30,32H,8-9,12-15H2,1-6H3,(H,31,34)
InChIKeyMDMMNAMYGSOTLJ-UHFFFAOYSA-N
MW508.73 g/mol
LogP6.36
Rot. Bonds7

About 7-(azepan-4-ylmethyl)-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-1-methylindole-2-carboxamide

7-(azepan-4-ylmethyl)-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-1-methylindole-2-carboxamide (PubChem CID 91154168) has the molecular formula C29H40N4O2S and a molecular weight of 508.73 g/mol. Its IUPAC name is 7-(azepan-4-ylmethyl)-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound Name7-(azepan-4-ylmethyl)-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-1-methylindole-2-carboxamide
PubChem CID91154168
Molecular FormulaC29H40N4O2S
Molecular Weight508.73 g/mol
Exact Mass508.29
IUPAC Name7-(azepan-4-ylmethyl)-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-1-methylindole-2-carboxamide
SMILESCOc1c(NSC)cc(C(C)(C)C)cc1NC(=O)c1cc2cccc(CC3CCCNCC3)c2n1C
InChIInChI=1S/C29H40N4O2S/c1-29(2,3)22-17-23(27(35-5)24(18-22)32-36-6)31-28(34)25-16-21-11-7-10-20(26(21)33(25)4)15-19-9-8-13-30-14-12-19/h7,10-11,16-19,30,32H,8-9,12-15H2,1-6H3,(H,31,34)
InChIKeyMDMMNAMYGSOTLJ-UHFFFAOYSA-N
XLogP6.36
TPSA67.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.73
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-(azepan-4-ylmethyl)-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-1-methylindole-2-carboxamide with MolForge

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Related Compounds

N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-1-methyl-7-[(4-oxamoylpiperazin-1-yl)methyl]indole-2-carboxamide
CID 143195680
[1-methyl-7-(piperidin-4-ylmethyl)indol-2-yl] N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamate
CID 91100860
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[4-[(3S)-pyrrolidine-3-carbonyl]piperazin-1-yl]methyl]indole-2-carboxamide
CID 58493941
5-tert-butyl-2-methoxy-3-[[1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indole-2-carbonyl]amino]benzoic acid
CID 58493963
N-[5-tert-butyl-3-(hydroxymethyl)-2-methoxyphenyl]-1-methyl-7-[2-[4-[2-(1-methylpyrrolidin-2-yl)-2-oxoethylidene]cyclohexyl]ethyl]indole-2-carboxamide
CID 91532920
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[4-(1-methylazetidine-2-carbonyl)piperazin-1-yl]methyl]indole-2-carboxamide
CID 46190370
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[4-(2-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]methyl]indole-2-carboxamide
CID 46190417
N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-chloro-3-[6-(piperidin-4-ylmethyl)pyrimidin-4-yl]oxybenzamide
CID 143951198
N-[3-[(4-butan-2-ylpiperidin-1-yl)methyl]-5-tert-butyl-2-methoxyphenyl]-1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indole-2-carboxamide
CID 143951422
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-ethenyl-1-methylindole-2-carboxamide
CID 89220307
tert-butyl (1R,4R)-5-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-methylindol-7-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 11534704
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[[4-(2,6-difluorobenzoyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxamide
CID 58608283

Frequently Asked Questions

What is the IUPAC name of 7-(azepan-4-ylmethyl)-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-1-methylindole-2-carboxamide?
The IUPAC name of 7-(azepan-4-ylmethyl)-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-1-methylindole-2-carboxamide (CID 91154168) is 7-(azepan-4-ylmethyl)-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-1-methylindole-2-carboxamide.
What is the SMILES notation for 7-(azepan-4-ylmethyl)-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-1-methylindole-2-carboxamide?
The canonical SMILES for 7-(azepan-4-ylmethyl)-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-1-methylindole-2-carboxamide is COc1c(NSC)cc(C(C)(C)C)cc1NC(=O)c1cc2cccc(CC3CCCNCC3)c2n1C.
What is the InChIKey of 7-(azepan-4-ylmethyl)-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-1-methylindole-2-carboxamide?
The InChIKey is MDMMNAMYGSOTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O2S/c1-29(2,3)22-17-23(27(35-5)24(18-22)32-36-6)31-28(34)25-16-21-11-7-10-20(26(21)33(25)4)15-19-9-8-13-30-14-12-19/h7,10-11,16-19,30,32H,8-9,12-15H2,1-6H3,(H,31,34).
What are the key properties of 7-(azepan-4-ylmethyl)-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-1-methylindole-2-carboxamide?
7-(azepan-4-ylmethyl)-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-1-methylindole-2-carboxamide has a molecular weight of 508.73 g/mol, XLogP of 6.36, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(azepan-4-ylmethyl)-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 91154168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).