N-[3-(methanesulfonamido)-2-methoxy-5-(2-methylpropyl)phenyl]-1-methyl-7-(piperazin-1-ylmethyl)indole-2-carboxamide

C27H37N5O4S — CID 58493950

IUPACN-[3-(methanesulfonamido)-2-methoxy-5-(2-methylpropyl)phenyl]-1-methyl-7-(piperazin-1-ylmethyl)indole-2-carboxamide
SMILESCOc1c(NC(=O)c2cc3cccc(CN4CCNCC4)c3n2C)cc(CC(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C27H37N5O4S/c1-18(2)13-19-14-22(26(36-4)23(15-19)30-37(5,34)35)29-27(33)24-16-20-7-6-8-21(25(20)31(24)3)17-32-11-9-28-10-12-32/h6-8,14-16,18,28,30H,9-13,17H2,1-5H3,(H,29,33)
InChIKeyKRVYSLVCMCFZFE-UHFFFAOYSA-N
MW527.69 g/mol
LogP3.41
Rot. Bonds9

About N-[3-(methanesulfonamido)-2-methoxy-5-(2-methylpropyl)phenyl]-1-methyl-7-(piperazin-1-ylmethyl)indole-2-carboxamide

N-[3-(methanesulfonamido)-2-methoxy-5-(2-methylpropyl)phenyl]-1-methyl-7-(piperazin-1-ylmethyl)indole-2-carboxamide (PubChem CID 58493950) has the molecular formula C27H37N5O4S and a molecular weight of 527.69 g/mol. Its IUPAC name is N-[3-(methanesulfonamido)-2-methoxy-5-(2-methylpropyl)phenyl]-1-methyl-7-(piperazin-1-ylmethyl)indole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(methanesulfonamido)-2-methoxy-5-(2-methylpropyl)phenyl]-1-methyl-7-(piperazin-1-ylmethyl)indole-2-carboxamide
PubChem CID58493950
Molecular FormulaC27H37N5O4S
Molecular Weight527.69 g/mol
Exact Mass527.26
IUPAC NameN-[3-(methanesulfonamido)-2-methoxy-5-(2-methylpropyl)phenyl]-1-methyl-7-(piperazin-1-ylmethyl)indole-2-carboxamide
SMILESCOc1c(NC(=O)c2cc3cccc(CN4CCNCC4)c3n2C)cc(CC(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C27H37N5O4S/c1-18(2)13-19-14-22(26(36-4)23(15-19)30-37(5,34)35)29-27(33)24-16-20-7-6-8-21(25(20)31(24)3)17-32-11-9-28-10-12-32/h6-8,14-16,18,28,30H,9-13,17H2,1-5H3,(H,29,33)
InChIKeyKRVYSLVCMCFZFE-UHFFFAOYSA-N
XLogP3.41
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.69
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(methanesulfonamido)-2-methoxy-5-(2-methylpropyl)phenyl]-1-methyl-7-(piperazin-1-ylmethyl)indole-2-carboxamide?
The IUPAC name of N-[3-(methanesulfonamido)-2-methoxy-5-(2-methylpropyl)phenyl]-1-methyl-7-(piperazin-1-ylmethyl)indole-2-carboxamide (CID 58493950) is N-[3-(methanesulfonamido)-2-methoxy-5-(2-methylpropyl)phenyl]-1-methyl-7-(piperazin-1-ylmethyl)indole-2-carboxamide.
What is the SMILES notation for N-[3-(methanesulfonamido)-2-methoxy-5-(2-methylpropyl)phenyl]-1-methyl-7-(piperazin-1-ylmethyl)indole-2-carboxamide?
The canonical SMILES for N-[3-(methanesulfonamido)-2-methoxy-5-(2-methylpropyl)phenyl]-1-methyl-7-(piperazin-1-ylmethyl)indole-2-carboxamide is COc1c(NC(=O)c2cc3cccc(CN4CCNCC4)c3n2C)cc(CC(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of N-[3-(methanesulfonamido)-2-methoxy-5-(2-methylpropyl)phenyl]-1-methyl-7-(piperazin-1-ylmethyl)indole-2-carboxamide?
The InChIKey is KRVYSLVCMCFZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O4S/c1-18(2)13-19-14-22(26(36-4)23(15-19)30-37(5,34)35)29-27(33)24-16-20-7-6-8-21(25(20)31(24)3)17-32-11-9-28-10-12-32/h6-8,14-16,18,28,30H,9-13,17H2,1-5H3,(H,29,33).
What are the key properties of N-[3-(methanesulfonamido)-2-methoxy-5-(2-methylpropyl)phenyl]-1-methyl-7-(piperazin-1-ylmethyl)indole-2-carboxamide?
N-[3-(methanesulfonamido)-2-methoxy-5-(2-methylpropyl)phenyl]-1-methyl-7-(piperazin-1-ylmethyl)indole-2-carboxamide has a molecular weight of 527.69 g/mol, XLogP of 3.41, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methanesulfonamido)-2-methoxy-5-(2-methylpropyl)phenyl]-1-methyl-7-(piperazin-1-ylmethyl)indole-2-carboxamide is sourced from PubChem (CID 58493950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).