N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[4-(2-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]methyl]indole-2-carboxamide

C34H48N6O5S — CID 46190417

IUPACN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[4-(2-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]methyl]indole-2-carboxamide
SMILESCOc1c(NC(=O)c2cc3cccc(CN4CCN(C(=O)C(C)N5CCCC5)CC4)c3n2C)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C34H48N6O5S/c1-23(39-13-8-9-14-39)33(42)40-17-15-38(16-18-40)22-25-12-10-11-24-19-29(37(5)30(24)25)32(41)35-27-20-26(34(2,3)4)21-28(31(27)45-6)36-46(7,43)44/h10-12,19-21,23,36H,8-9,13-18,22H2,1-7H3,(H,35,41)
InChIKeyMWHRDADUHXGTLO-UHFFFAOYSA-N
MW652.86 g/mol
LogP4.24
Rot. Bonds9

About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[4-(2-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]methyl]indole-2-carboxamide

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[4-(2-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]methyl]indole-2-carboxamide (PubChem CID 46190417) has the molecular formula C34H48N6O5S and a molecular weight of 652.86 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[4-(2-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]methyl]indole-2-carboxamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[4-(2-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]methyl]indole-2-carboxamide
PubChem CID46190417
Molecular FormulaC34H48N6O5S
Molecular Weight652.86 g/mol
Exact Mass652.34
IUPAC NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[4-(2-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]methyl]indole-2-carboxamide
SMILESCOc1c(NC(=O)c2cc3cccc(CN4CCN(C(=O)C(C)N5CCCC5)CC4)c3n2C)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C34H48N6O5S/c1-23(39-13-8-9-14-39)33(42)40-17-15-38(16-18-40)22-25-12-10-11-24-19-29(37(5)30(24)25)32(41)35-27-20-26(34(2,3)4)21-28(31(27)45-6)36-46(7,43)44/h10-12,19-21,23,36H,8-9,13-18,22H2,1-7H3,(H,35,41)
InChIKeyMWHRDADUHXGTLO-UHFFFAOYSA-N
XLogP4.24
TPSA116.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.86
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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]-7-[[4-(2,6-difluorobenzoyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxamide
CID 58608283
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
methyl 1-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-methylindol-7-yl]methyl]pyrrolidine-3-carboxylate
CID 58608295
7-(4-acetyl-1,4-diazepane-1-carbonyl)-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 58608248
[1-methyl-7-[[4-[2-(4-propan-2-ylpiperazin-1-yl)acetyl]piperazin-1-yl]methyl]indol-2-yl] N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamate
CID 66769017
N-[3-(methanesulfonamido)-2-methoxy-5-(2-methylpropyl)phenyl]-1-methyl-7-(piperazin-1-ylmethyl)indole-2-carboxamide
CID 58493950
N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-1-methyl-7-[(4-oxamoylpiperazin-1-yl)methyl]indole-2-carboxamide
CID 143195680
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-[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-(4-carbamoylpiperazine-1-carbonyl)-1-methylindole-2-carboxamide
CID 58608249
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(dihydroxyamino)-1-methylindole-2-carboxamide
CID 89175219

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[4-(2-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]methyl]indole-2-carboxamide?
The IUPAC name of 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) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[4-(2-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]methyl]indole-2-carboxamide.
What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[4-(2-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]methyl]indole-2-carboxamide?
The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[4-(2-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]methyl]indole-2-carboxamide is COc1c(NC(=O)c2cc3cccc(CN4CCN(C(=O)C(C)N5CCCC5)CC4)c3n2C)cc(C(C)(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[4-(2-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]methyl]indole-2-carboxamide?
The InChIKey is MWHRDADUHXGTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N6O5S/c1-23(39-13-8-9-14-39)33(42)40-17-15-38(16-18-40)22-25-12-10-11-24-19-29(37(5)30(24)25)32(41)35-27-20-26(34(2,3)4)21-28(31(27)45-6)36-46(7,43)44/h10-12,19-21,23,36H,8-9,13-18,22H2,1-7H3,(H,35,41).
What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[4-(2-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]methyl]indole-2-carboxamide?
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[4-(2-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]methyl]indole-2-carboxamide has a molecular weight of 652.86 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[4-(2-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]methyl]indole-2-carboxamide is sourced from PubChem (CID 46190417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).