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

C24H28BrN5O4S — CID 67513666

IUPAC6-[3-acetamidopropyl(methylsulfonyl)amino]-2-(4-bromophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide
SMILESCNC(=O)c1c2cc(C3CC3)c(N(CCCNC(C)=O)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1
InChIInChI=1S/C24H28BrN5O4S/c1-15(31)27-11-4-12-29(35(3,33)34)22-14-21-20(13-19(22)16-5-6-16)23(24(32)26-2)30(28-21)18-9-7-17(25)8-10-18/h7-10,13-14,16H,4-6,11-12H2,1-3H3,(H,26,32)(H,27,31)
InChIKeyZBSXBKJYFUQTEU-UHFFFAOYSA-N
MW562.49 g/mol
LogP3.32
Rot. Bonds9

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

6-[3-acetamidopropyl(methylsulfonyl)amino]-2-(4-bromophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide (PubChem CID 67513666) has the molecular formula C24H28BrN5O4S and a molecular weight of 562.49 g/mol. Its IUPAC name is 6-[3-acetamidopropyl(methylsulfonyl)amino]-2-(4-bromophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide.

Molecular Properties

Compound Name6-[3-acetamidopropyl(methylsulfonyl)amino]-2-(4-bromophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide
PubChem CID67513666
Molecular FormulaC24H28BrN5O4S
Molecular Weight562.49 g/mol
Exact Mass561.10
IUPAC Name6-[3-acetamidopropyl(methylsulfonyl)amino]-2-(4-bromophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide
SMILESCNC(=O)c1c2cc(C3CC3)c(N(CCCNC(C)=O)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1
InChIInChI=1S/C24H28BrN5O4S/c1-15(31)27-11-4-12-29(35(3,33)34)22-14-21-20(13-19(22)16-5-6-16)23(24(32)26-2)30(28-21)18-9-7-17(25)8-10-18/h7-10,13-14,16H,4-6,11-12H2,1-3H3,(H,26,32)(H,27,31)
InChIKeyZBSXBKJYFUQTEU-UHFFFAOYSA-N
XLogP3.32
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.49
LogP ≤ 53.32
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-acetamidopropyl(methylsulfonyl)amino]-2-(4-bromophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide?
The IUPAC name of 6-[3-acetamidopropyl(methylsulfonyl)amino]-2-(4-bromophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide (CID 67513666) is 6-[3-acetamidopropyl(methylsulfonyl)amino]-2-(4-bromophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide.
What is the SMILES notation for 6-[3-acetamidopropyl(methylsulfonyl)amino]-2-(4-bromophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide?
The canonical SMILES for 6-[3-acetamidopropyl(methylsulfonyl)amino]-2-(4-bromophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide is CNC(=O)c1c2cc(C3CC3)c(N(CCCNC(C)=O)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1.
What is the InChIKey of 6-[3-acetamidopropyl(methylsulfonyl)amino]-2-(4-bromophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide?
The InChIKey is ZBSXBKJYFUQTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN5O4S/c1-15(31)27-11-4-12-29(35(3,33)34)22-14-21-20(13-19(22)16-5-6-16)23(24(32)26-2)30(28-21)18-9-7-17(25)8-10-18/h7-10,13-14,16H,4-6,11-12H2,1-3H3,(H,26,32)(H,27,31).
What are the key properties of 6-[3-acetamidopropyl(methylsulfonyl)amino]-2-(4-bromophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide?
6-[3-acetamidopropyl(methylsulfonyl)amino]-2-(4-bromophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide has a molecular weight of 562.49 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-acetamidopropyl(methylsulfonyl)amino]-2-(4-bromophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide is sourced from PubChem (CID 67513666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).