2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-1,5-dimethylpyrrolo[2,3-f]benzimidazole-6-carboxylic acid

C35H34BrN7O3 — CID 59395159

IUPAC2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-1,5-dimethylpyrrolo[2,3-f]benzimidazole-6-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc3c(cc21)nc(C1(NC(=O)c2ccc4c(C5CCCC5)c(-c5ncc(Br)cn5)n(C)c4c2)CCC1)n3C
InChIInChI=1S/C35H34BrN7O3/c1-41-25-16-24-27(14-21(25)15-28(41)33(45)46)43(3)34(39-24)35(11-6-12-35)40-32(44)20-9-10-23-26(13-20)42(2)30(29(23)19-7-4-5-8-19)31-37-17-22(36)18-38-31/h9-10,13-19H,4-8,11-12H2,1-3H3,(H,40,44)(H,45,46)
InChIKeyBHYQSFJMSUTUJG-UHFFFAOYSA-N
MW680.61 g/mol
LogP6.94
Rot. Bonds6

About 2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-1,5-dimethylpyrrolo[2,3-f]benzimidazole-6-carboxylic acid

2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-1,5-dimethylpyrrolo[2,3-f]benzimidazole-6-carboxylic acid (PubChem CID 59395159) has the molecular formula C35H34BrN7O3 and a molecular weight of 680.61 g/mol. Its IUPAC name is 2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-1,5-dimethylpyrrolo[2,3-f]benzimidazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-1,5-dimethylpyrrolo[2,3-f]benzimidazole-6-carboxylic acid
PubChem CID59395159
Molecular FormulaC35H34BrN7O3
Molecular Weight680.61 g/mol
Exact Mass679.19
IUPAC Name2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-1,5-dimethylpyrrolo[2,3-f]benzimidazole-6-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc3c(cc21)nc(C1(NC(=O)c2ccc4c(C5CCCC5)c(-c5ncc(Br)cn5)n(C)c4c2)CCC1)n3C
InChIInChI=1S/C35H34BrN7O3/c1-41-25-16-24-27(14-21(25)15-28(41)33(45)46)43(3)34(39-24)35(11-6-12-35)40-32(44)20-9-10-23-26(13-20)42(2)30(29(23)19-7-4-5-8-19)31-37-17-22(36)18-38-31/h9-10,13-19H,4-8,11-12H2,1-3H3,(H,40,44)(H,45,46)
InChIKeyBHYQSFJMSUTUJG-UHFFFAOYSA-N
XLogP6.94
TPSA119.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.61
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-1,5-dimethylpyrrolo[2,3-f]benzimidazole-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

BI 207127
CID 56948249
1-{1-[4-(2-Butyl-4-methyl-benzoimidazol-1-ylmethyl)-phenylcarbamoyl]-2-phenyl-ethyl}-1H-pyrrole-2-carboxylic acid
CID 44293817
(E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3H-benzimidazol-5-yl]prop-2-enoic acid
CID 144355202
Deleobuvir Sodium
CID 56955434
5-[[1-[(3-Cyclopentyl-1-methyl-2-pyridin-4-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
CID 71450258
5-[[2-[(3-Cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
CID 71453919
5-[[1-[[3-Cyclopentyl-1-methyl-2-(5-methyl-2-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
CID 71455647
5-[[1-[(3-Cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
CID 71455648
5-[[1-[[2-(6-Amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
CID 71457430
5-[[1-[(3-Cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
CID 71459282
5-[[1-[[3-Cyclopentyl-1-methyl-2-(6-methyl-3-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
CID 71459284
5-[[1-[(3-Cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
CID 71461066

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-1,5-dimethylpyrrolo[2,3-f]benzimidazole-6-carboxylic acid?
The IUPAC name of 2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-1,5-dimethylpyrrolo[2,3-f]benzimidazole-6-carboxylic acid (CID 59395159) is 2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-1,5-dimethylpyrrolo[2,3-f]benzimidazole-6-carboxylic acid.
What is the SMILES notation for 2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-1,5-dimethylpyrrolo[2,3-f]benzimidazole-6-carboxylic acid?
The canonical SMILES for 2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-1,5-dimethylpyrrolo[2,3-f]benzimidazole-6-carboxylic acid is Cn1c(C(=O)O)cc2cc3c(cc21)nc(C1(NC(=O)c2ccc4c(C5CCCC5)c(-c5ncc(Br)cn5)n(C)c4c2)CCC1)n3C.
What is the InChIKey of 2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-1,5-dimethylpyrrolo[2,3-f]benzimidazole-6-carboxylic acid?
The InChIKey is BHYQSFJMSUTUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34BrN7O3/c1-41-25-16-24-27(14-21(25)15-28(41)33(45)46)43(3)34(39-24)35(11-6-12-35)40-32(44)20-9-10-23-26(13-20)42(2)30(29(23)19-7-4-5-8-19)31-37-17-22(36)18-38-31/h9-10,13-19H,4-8,11-12H2,1-3H3,(H,40,44)(H,45,46).
What are the key properties of 2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-1,5-dimethylpyrrolo[2,3-f]benzimidazole-6-carboxylic acid?
2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-1,5-dimethylpyrrolo[2,3-f]benzimidazole-6-carboxylic acid has a molecular weight of 680.61 g/mol, XLogP of 6.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-1,5-dimethylpyrrolo[2,3-f]benzimidazole-6-carboxylic acid is sourced from PubChem (CID 59395159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).