6-[3-benzamidopropyl(methylsulfonyl)amino]-2-(4-bromophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide

C29H30BrN5O4S — CID 56962451

IUPAC6-[3-benzamidopropyl(methylsulfonyl)amino]-2-(4-bromophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide
SMILESCNC(=O)c1c2cc(C3CC3)c(N(CCCNC(=O)c3ccccc3)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1
InChIInChI=1S/C29H30BrN5O4S/c1-31-29(37)27-24-17-23(19-9-10-19)26(18-25(24)33-35(27)22-13-11-21(30)12-14-22)34(40(2,38)39)16-6-15-32-28(36)20-7-4-3-5-8-20/h3-5,7-8,11-14,17-19H,6,9-10,15-16H2,1-2H3,(H,31,37)(H,32,36)
InChIKeyUGUXNFBCOWHAGR-UHFFFAOYSA-N
MW624.56 g/mol
LogP4.61
Rot. Bonds10

About 6-[3-benzamidopropyl(methylsulfonyl)amino]-2-(4-bromophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide

6-[3-benzamidopropyl(methylsulfonyl)amino]-2-(4-bromophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide (PubChem CID 56962451) has the molecular formula C29H30BrN5O4S and a molecular weight of 624.56 g/mol. Its IUPAC name is 6-[3-benzamidopropyl(methylsulfonyl)amino]-2-(4-bromophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide.

Molecular Properties

Compound Name6-[3-benzamidopropyl(methylsulfonyl)amino]-2-(4-bromophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide
PubChem CID56962451
Molecular FormulaC29H30BrN5O4S
Molecular Weight624.56 g/mol
Exact Mass623.12
IUPAC Name6-[3-benzamidopropyl(methylsulfonyl)amino]-2-(4-bromophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide
SMILESCNC(=O)c1c2cc(C3CC3)c(N(CCCNC(=O)c3ccccc3)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1
InChIInChI=1S/C29H30BrN5O4S/c1-31-29(37)27-24-17-23(19-9-10-19)26(18-25(24)33-35(27)22-13-11-21(30)12-14-22)34(40(2,38)39)16-6-15-32-28(36)20-7-4-3-5-8-20/h3-5,7-8,11-14,17-19H,6,9-10,15-16H2,1-2H3,(H,31,37)(H,32,36)
InChIKeyUGUXNFBCOWHAGR-UHFFFAOYSA-N
XLogP4.61
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.56
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-benzamidopropyl(methylsulfonyl)amino]-2-(4-bromophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide?
The IUPAC name of 6-[3-benzamidopropyl(methylsulfonyl)amino]-2-(4-bromophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide (CID 56962451) is 6-[3-benzamidopropyl(methylsulfonyl)amino]-2-(4-bromophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide.
What is the SMILES notation for 6-[3-benzamidopropyl(methylsulfonyl)amino]-2-(4-bromophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide?
The canonical SMILES for 6-[3-benzamidopropyl(methylsulfonyl)amino]-2-(4-bromophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide is CNC(=O)c1c2cc(C3CC3)c(N(CCCNC(=O)c3ccccc3)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1.
What is the InChIKey of 6-[3-benzamidopropyl(methylsulfonyl)amino]-2-(4-bromophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide?
The InChIKey is UGUXNFBCOWHAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrN5O4S/c1-31-29(37)27-24-17-23(19-9-10-19)26(18-25(24)33-35(27)22-13-11-21(30)12-14-22)34(40(2,38)39)16-6-15-32-28(36)20-7-4-3-5-8-20/h3-5,7-8,11-14,17-19H,6,9-10,15-16H2,1-2H3,(H,31,37)(H,32,36).
What are the key properties of 6-[3-benzamidopropyl(methylsulfonyl)amino]-2-(4-bromophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide?
6-[3-benzamidopropyl(methylsulfonyl)amino]-2-(4-bromophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide has a molecular weight of 624.56 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-benzamidopropyl(methylsulfonyl)amino]-2-(4-bromophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide is sourced from PubChem (CID 56962451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).