1-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propan-2-ylcarbamoyl cyclopentanecarboxylate

C29H34BrN5O6S — CID 87428229

IUPAC1-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propan-2-ylcarbamoyl cyclopentanecarboxylate
SMILESCNC(=O)c1c2cc(C3CC3)c(N(CC(C)NC(=O)OC(=O)C3CCCC3)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1
InChIInChI=1S/C29H34BrN5O6S/c1-17(32-29(38)41-28(37)19-6-4-5-7-19)16-34(42(3,39)40)25-15-24-23(14-22(25)18-8-9-18)26(27(36)31-2)35(33-24)21-12-10-20(30)11-13-21/h10-15,17-19H,4-9,16H2,1-3H3,(H,31,36)(H,32,38)
InChIKeyQCJKIHLQEWNWJT-UHFFFAOYSA-N
MW660.59 g/mol
LogP4.62
Rot. Bonds9

About 1-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propan-2-ylcarbamoyl cyclopentanecarboxylate

1-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propan-2-ylcarbamoyl cyclopentanecarboxylate (PubChem CID 87428229) has the molecular formula C29H34BrN5O6S and a molecular weight of 660.59 g/mol. Its IUPAC name is 1-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propan-2-ylcarbamoyl cyclopentanecarboxylate.

Molecular Properties

Compound Name1-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propan-2-ylcarbamoyl cyclopentanecarboxylate
PubChem CID87428229
Molecular FormulaC29H34BrN5O6S
Molecular Weight660.59 g/mol
Exact Mass659.14
IUPAC Name1-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propan-2-ylcarbamoyl cyclopentanecarboxylate
SMILESCNC(=O)c1c2cc(C3CC3)c(N(CC(C)NC(=O)OC(=O)C3CCCC3)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1
InChIInChI=1S/C29H34BrN5O6S/c1-17(32-29(38)41-28(37)19-6-4-5-7-19)16-34(42(3,39)40)25-15-24-23(14-22(25)18-8-9-18)26(27(36)31-2)35(33-24)21-12-10-20(30)11-13-21/h10-15,17-19H,4-9,16H2,1-3H3,(H,31,36)(H,32,38)
InChIKeyQCJKIHLQEWNWJT-UHFFFAOYSA-N
XLogP4.62
TPSA139.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.59
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propan-2-ylcarbamoyl cyclopentanecarboxylate?
The IUPAC name of 1-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propan-2-ylcarbamoyl cyclopentanecarboxylate (CID 87428229) is 1-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propan-2-ylcarbamoyl cyclopentanecarboxylate.
What is the SMILES notation for 1-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propan-2-ylcarbamoyl cyclopentanecarboxylate?
The canonical SMILES for 1-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propan-2-ylcarbamoyl cyclopentanecarboxylate is CNC(=O)c1c2cc(C3CC3)c(N(CC(C)NC(=O)OC(=O)C3CCCC3)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1.
What is the InChIKey of 1-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propan-2-ylcarbamoyl cyclopentanecarboxylate?
The InChIKey is QCJKIHLQEWNWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34BrN5O6S/c1-17(32-29(38)41-28(37)19-6-4-5-7-19)16-34(42(3,39)40)25-15-24-23(14-22(25)18-8-9-18)26(27(36)31-2)35(33-24)21-12-10-20(30)11-13-21/h10-15,17-19H,4-9,16H2,1-3H3,(H,31,36)(H,32,38).
What are the key properties of 1-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propan-2-ylcarbamoyl cyclopentanecarboxylate?
1-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propan-2-ylcarbamoyl cyclopentanecarboxylate has a molecular weight of 660.59 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propan-2-ylcarbamoyl cyclopentanecarboxylate is sourced from PubChem (CID 87428229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).