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

C34H34N4O4S — CID 54580741

IUPAC5-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-benzothiophene-2-carboxylic acid
SMILESCn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc4sc(C(=O)O)cc4c3)cc21
InChIInChI=1S/C34H34N4O4S/c1-34(2,33(42)36-23-13-15-27-22(17-23)19-28(43-27)32(40)41)37-31(39)21-12-14-24-26(18-21)38(3)30(25-11-7-8-16-35-25)29(24)20-9-5-4-6-10-20/h7-8,11-20H,4-6,9-10H2,1-3H3,(H,36,42)(H,37,39)(H,40,41)
InChIKeyKURLFVGLMMUDNB-UHFFFAOYSA-N
MW594.74 g/mol
LogP7.35
Rot. Bonds7

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

5-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-benzothiophene-2-carboxylic acid (PubChem CID 54580741) has the molecular formula C34H34N4O4S and a molecular weight of 594.74 g/mol. Its IUPAC name is 5-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-benzothiophene-2-carboxylic acid
PubChem CID54580741
Molecular FormulaC34H34N4O4S
Molecular Weight594.74 g/mol
Exact Mass594.23
IUPAC Name5-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-benzothiophene-2-carboxylic acid
SMILESCn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc4sc(C(=O)O)cc4c3)cc21
InChIInChI=1S/C34H34N4O4S/c1-34(2,33(42)36-23-13-15-27-22(17-23)19-28(43-27)32(40)41)37-31(39)21-12-14-24-26(18-21)38(3)30(25-11-7-8-16-35-25)29(24)20-9-5-4-6-10-20/h7-8,11-20H,4-6,9-10H2,1-3H3,(H,36,42)(H,37,39)(H,40,41)
InChIKeyKURLFVGLMMUDNB-UHFFFAOYSA-N
XLogP7.35
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.74
LogP ≤ 57.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-benzothiophene-2-carboxylic acid (CID 54580741) is 5-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-benzothiophene-2-carboxylic acid is Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc4sc(C(=O)O)cc4c3)cc21.
What is the InChIKey of 5-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-benzothiophene-2-carboxylic acid?
The InChIKey is KURLFVGLMMUDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O4S/c1-34(2,33(42)36-23-13-15-27-22(17-23)19-28(43-27)32(40)41)37-31(39)21-12-14-24-26(18-21)38(3)30(25-11-7-8-16-35-25)29(24)20-9-5-4-6-10-20/h7-8,11-20H,4-6,9-10H2,1-3H3,(H,36,42)(H,37,39)(H,40,41).
What are the key properties of 5-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-benzothiophene-2-carboxylic acid?
5-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-benzothiophene-2-carboxylic acid has a molecular weight of 594.74 g/mol, XLogP of 7.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 54580741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).