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

C37H39N5O4S — CID 54586634

IUPAC5-[[4-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylic acid
SMILESCN1CCC(NC(=O)c2ccc3c(C4CCCCC4)c(-c4ccccn4)n(C)c3c2)(C(=O)Nc2ccc3sc(C(=O)O)cc3c2)CC1
InChIInChI=1S/C37H39N5O4S/c1-41-18-15-37(16-19-41,36(46)39-26-12-14-30-25(20-26)22-31(47-30)35(44)45)40-34(43)24-11-13-27-29(21-24)42(2)33(28-10-6-7-17-38-28)32(27)23-8-4-3-5-9-23/h6-7,10-14,17,20-23H,3-5,8-9,15-16,18-19H2,1-2H3,(H,39,46)(H,40,43)(H,44,45)
InChIKeyAAODTGCFMMPBAI-UHFFFAOYSA-N
MW649.82 g/mol
LogP7.03
Rot. Bonds7

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

5-[[4-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylic acid (PubChem CID 54586634) has the molecular formula C37H39N5O4S and a molecular weight of 649.82 g/mol. Its IUPAC name is 5-[[4-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]-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]-1-benzothiophene-2-carboxylic acid
PubChem CID54586634
Molecular FormulaC37H39N5O4S
Molecular Weight649.82 g/mol
Exact Mass649.27
IUPAC Name5-[[4-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylic acid
SMILESCN1CCC(NC(=O)c2ccc3c(C4CCCCC4)c(-c4ccccn4)n(C)c3c2)(C(=O)Nc2ccc3sc(C(=O)O)cc3c2)CC1
InChIInChI=1S/C37H39N5O4S/c1-41-18-15-37(16-19-41,36(46)39-26-12-14-30-25(20-26)22-31(47-30)35(44)45)40-34(43)24-11-13-27-29(21-24)42(2)33(28-10-6-7-17-38-28)32(27)23-8-4-3-5-9-23/h6-7,10-14,17,20-23H,3-5,8-9,15-16,18-19H2,1-2H3,(H,39,46)(H,40,43)(H,44,45)
InChIKeyAAODTGCFMMPBAI-UHFFFAOYSA-N
XLogP7.03
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.82
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[[4-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]-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]-1-benzothiophene-2-carboxylic acid (CID 54586634) is 5-[[4-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]-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]-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]-1-benzothiophene-2-carboxylic acid is CN1CCC(NC(=O)c2ccc3c(C4CCCCC4)c(-c4ccccn4)n(C)c3c2)(C(=O)Nc2ccc3sc(C(=O)O)cc3c2)CC1.
What is the InChIKey of 5-[[4-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylic acid?
The InChIKey is AAODTGCFMMPBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N5O4S/c1-41-18-15-37(16-19-41,36(46)39-26-12-14-30-25(20-26)22-31(47-30)35(44)45)40-34(43)24-11-13-27-29(21-24)42(2)33(28-10-6-7-17-38-28)32(27)23-8-4-3-5-9-23/h6-7,10-14,17,20-23H,3-5,8-9,15-16,18-19H2,1-2H3,(H,39,46)(H,40,43)(H,44,45).
What are the key properties of 5-[[4-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylic acid?
5-[[4-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylic acid has a molecular weight of 649.82 g/mol, XLogP of 7.03, 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]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 54586634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).