5-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid

C36H36N4O4S — CID 54581772

IUPAC5-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid
SMILESCc1c(C(=O)O)sc2ccc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCCC6)c(-c6ccccn6)n(C)c5c4)CCC3)cc12
InChIInChI=1S/C36H36N4O4S/c1-21-26-20-24(13-15-29(26)45-32(21)34(42)43)38-35(44)36(16-8-17-36)39-33(41)23-12-14-25-28(19-23)40(2)31(27-11-6-7-18-37-27)30(25)22-9-4-3-5-10-22/h6-7,11-15,18-20,22H,3-5,8-10,16-17H2,1-2H3,(H,38,44)(H,39,41)(H,42,43)
InChIKeyHIVMPVHCHHHJIN-UHFFFAOYSA-N
MW620.78 g/mol
LogP7.80
Rot. Bonds7

About 5-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid

5-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid (PubChem CID 54581772) has the molecular formula C36H36N4O4S and a molecular weight of 620.78 g/mol. Its IUPAC name is 5-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid
PubChem CID54581772
Molecular FormulaC36H36N4O4S
Molecular Weight620.78 g/mol
Exact Mass620.25
IUPAC Name5-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid
SMILESCc1c(C(=O)O)sc2ccc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCCC6)c(-c6ccccn6)n(C)c5c4)CCC3)cc12
InChIInChI=1S/C36H36N4O4S/c1-21-26-20-24(13-15-29(26)45-32(21)34(42)43)38-35(44)36(16-8-17-36)39-33(41)23-12-14-25-28(19-23)40(2)31(27-11-6-7-18-37-27)30(25)22-9-4-3-5-10-22/h6-7,11-15,18-20,22H,3-5,8-10,16-17H2,1-2H3,(H,38,44)(H,39,41)(H,42,43)
InChIKeyHIVMPVHCHHHJIN-UHFFFAOYSA-N
XLogP7.80
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.78
LogP ≤ 57.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-3-methyl-1-benzothiophene-2-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

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid (CID 54581772) is 5-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid is Cc1c(C(=O)O)sc2ccc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCCC6)c(-c6ccccn6)n(C)c5c4)CCC3)cc12.
What is the InChIKey of 5-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid?
The InChIKey is HIVMPVHCHHHJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4O4S/c1-21-26-20-24(13-15-29(26)45-32(21)34(42)43)38-35(44)36(16-8-17-36)39-33(41)23-12-14-25-28(19-23)40(2)31(27-11-6-7-18-37-27)30(25)22-9-4-3-5-10-22/h6-7,11-15,18-20,22H,3-5,8-10,16-17H2,1-2H3,(H,38,44)(H,39,41)(H,42,43).
What are the key properties of 5-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid?
5-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 620.78 g/mol, XLogP of 7.80, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 54581772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).