N-[1-[(2-carbamoyl-3-methyl-1-benzothiophen-5-yl)carbamoyl]cyclobutyl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide

C36H37N5O3S — CID 54584703

IUPACN-[1-[(2-carbamoyl-3-methyl-1-benzothiophen-5-yl)carbamoyl]cyclobutyl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide
SMILESCc1c(C(N)=O)sc2ccc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCCC6)c(-c6ccccn6)n(C)c5c4)CCC3)cc12
InChIInChI=1S/C36H37N5O3S/c1-21-26-20-24(13-15-29(26)45-32(21)33(37)42)39-35(44)36(16-8-17-36)40-34(43)23-12-14-25-28(19-23)41(2)31(27-11-6-7-18-38-27)30(25)22-9-4-3-5-10-22/h6-7,11-15,18-20,22H,3-5,8-10,16-17H2,1-2H3,(H2,37,42)(H,39,44)(H,40,43)
InChIKeyUTEKVWCRCIXSQR-UHFFFAOYSA-N
MW619.79 g/mol
LogP7.20
Rot. Bonds7

About N-[1-[(2-carbamoyl-3-methyl-1-benzothiophen-5-yl)carbamoyl]cyclobutyl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide

N-[1-[(2-carbamoyl-3-methyl-1-benzothiophen-5-yl)carbamoyl]cyclobutyl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide (PubChem CID 54584703) has the molecular formula C36H37N5O3S and a molecular weight of 619.79 g/mol. Its IUPAC name is N-[1-[(2-carbamoyl-3-methyl-1-benzothiophen-5-yl)carbamoyl]cyclobutyl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-carbamoyl-3-methyl-1-benzothiophen-5-yl)carbamoyl]cyclobutyl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide
PubChem CID54584703
Molecular FormulaC36H37N5O3S
Molecular Weight619.79 g/mol
Exact Mass619.26
IUPAC NameN-[1-[(2-carbamoyl-3-methyl-1-benzothiophen-5-yl)carbamoyl]cyclobutyl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide
SMILESCc1c(C(N)=O)sc2ccc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCCC6)c(-c6ccccn6)n(C)c5c4)CCC3)cc12
InChIInChI=1S/C36H37N5O3S/c1-21-26-20-24(13-15-29(26)45-32(21)33(37)42)39-35(44)36(16-8-17-36)40-34(43)23-12-14-25-28(19-23)41(2)31(27-11-6-7-18-38-27)30(25)22-9-4-3-5-10-22/h6-7,11-15,18-20,22H,3-5,8-10,16-17H2,1-2H3,(H2,37,42)(H,39,44)(H,40,43)
InChIKeyUTEKVWCRCIXSQR-UHFFFAOYSA-N
XLogP7.20
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.79
LogP ≤ 57.20
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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Related Compounds

Relamorelin
CID 44251769
5-{4-[4-(5-Cyano-1H-indol-3-yl)-butyl]-piperazin-1-yl}-benzo[b]thiophene-2-carboxylic acid amide
CID 11466722
6-methyl-N-[1-[[(2S)-5-[4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 46236510
6-methyl-N-[1-[[(2S)-1-phenyl-5-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 46237171
6-methyl-N-[1-[[(2S)-1-phenyl-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 46237299
6-methyl-N-[1-[[(2S)-1-phenyl-5-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 46237300
N-[(2R,3S)-1-[2-acetyl-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(thiophene-2-carbonyl)piperidine-1-carboxamide
CID 145966884
N-{(Z)-1-[2-(1H-Indol-3-yl)-ethylcarbamoyl]-2-thiophen-2-yl-vinyl}-4-methyl-benzamide
CID 6509573
4-[[1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-(1H-indol-6-ylmethyl)amino]butanoic acid
CID 70564643
N-[1-({[2-(1H-indol-3-yl)ethyl]amino}carbonyl)-2-(2-thienyl)vinyl]-4-methylbenzamide
CID 1832584
2-oxo-N-quinolin-6-yl-2-[1-(thiophen-3-ylmethyl)indol-3-yl]acetamide
CID 11069642
2-oxo-N-quinolin-6-yl-2-[1-(thiophen-2-ylmethyl)indol-3-yl]acetamide
CID 11825770

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-carbamoyl-3-methyl-1-benzothiophen-5-yl)carbamoyl]cyclobutyl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide?
The IUPAC name of N-[1-[(2-carbamoyl-3-methyl-1-benzothiophen-5-yl)carbamoyl]cyclobutyl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide (CID 54584703) is N-[1-[(2-carbamoyl-3-methyl-1-benzothiophen-5-yl)carbamoyl]cyclobutyl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide.
What is the SMILES notation for N-[1-[(2-carbamoyl-3-methyl-1-benzothiophen-5-yl)carbamoyl]cyclobutyl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide?
The canonical SMILES for N-[1-[(2-carbamoyl-3-methyl-1-benzothiophen-5-yl)carbamoyl]cyclobutyl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide is Cc1c(C(N)=O)sc2ccc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCCC6)c(-c6ccccn6)n(C)c5c4)CCC3)cc12.
What is the InChIKey of N-[1-[(2-carbamoyl-3-methyl-1-benzothiophen-5-yl)carbamoyl]cyclobutyl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide?
The InChIKey is UTEKVWCRCIXSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5O3S/c1-21-26-20-24(13-15-29(26)45-32(21)33(37)42)39-35(44)36(16-8-17-36)40-34(43)23-12-14-25-28(19-23)41(2)31(27-11-6-7-18-38-27)30(25)22-9-4-3-5-10-22/h6-7,11-15,18-20,22H,3-5,8-10,16-17H2,1-2H3,(H2,37,42)(H,39,44)(H,40,43).
What are the key properties of N-[1-[(2-carbamoyl-3-methyl-1-benzothiophen-5-yl)carbamoyl]cyclobutyl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide?
N-[1-[(2-carbamoyl-3-methyl-1-benzothiophen-5-yl)carbamoyl]cyclobutyl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide has a molecular weight of 619.79 g/mol, XLogP of 7.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-carbamoyl-3-methyl-1-benzothiophen-5-yl)carbamoyl]cyclobutyl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide is sourced from PubChem (CID 54584703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).