5-[[4-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid

C38H41N5O4S — CID 54581773

IUPAC5-[[4-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]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)CCN(C)CC3)cc12
InChIInChI=1S/C38H41N5O4S/c1-23-28-22-26(13-15-31(28)48-34(23)36(45)46)40-37(47)38(16-19-42(2)20-17-38)41-35(44)25-12-14-27-30(21-25)43(3)33(29-11-7-8-18-39-29)32(27)24-9-5-4-6-10-24/h7-8,11-15,18,21-22,24H,4-6,9-10,16-17,19-20H2,1-3H3,(H,40,47)(H,41,44)(H,45,46)
InChIKeyUOWZWLAUOYTRMI-UHFFFAOYSA-N
MW663.84 g/mol
LogP7.34
Rot. Bonds7

About 5-[[4-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid

5-[[4-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid (PubChem CID 54581773) has the molecular formula C38H41N5O4S and a molecular weight of 663.84 g/mol. Its IUPAC name is 5-[[4-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid
PubChem CID54581773
Molecular FormulaC38H41N5O4S
Molecular Weight663.84 g/mol
Exact Mass663.29
IUPAC Name5-[[4-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]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)CCN(C)CC3)cc12
InChIInChI=1S/C38H41N5O4S/c1-23-28-22-26(13-15-31(28)48-34(23)36(45)46)40-37(47)38(16-19-42(2)20-17-38)41-35(44)25-12-14-27-30(21-25)43(3)33(29-11-7-8-18-39-29)32(27)24-9-5-4-6-10-24/h7-8,11-15,18,21-22,24H,4-6,9-10,16-17,19-20H2,1-3H3,(H,40,47)(H,41,44)(H,45,46)
InChIKeyUOWZWLAUOYTRMI-UHFFFAOYSA-N
XLogP7.34
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.84
LogP ≤ 57.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[[4-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-[[4-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid (CID 54581773) is 5-[[4-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[4-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-[[4-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]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)CCN(C)CC3)cc12.
What is the InChIKey of 5-[[4-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid?
The InChIKey is UOWZWLAUOYTRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N5O4S/c1-23-28-22-26(13-15-31(28)48-34(23)36(45)46)40-37(47)38(16-19-42(2)20-17-38)41-35(44)25-12-14-27-30(21-25)43(3)33(29-11-7-8-18-39-29)32(27)24-9-5-4-6-10-24/h7-8,11-15,18,21-22,24H,4-6,9-10,16-17,19-20H2,1-3H3,(H,40,47)(H,41,44)(H,45,46).
What are the key properties of 5-[[4-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid?
5-[[4-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 663.84 g/mol, XLogP of 7.34, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 54581773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).