5-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid

C41H44N4O5S — CID 11549364

IUPAC5-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid
SMILESCc1c(C(=O)O)sc2ccc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCCC6)c(-c6ccccc6)n(CC(=O)N(C)C)c5c4)CCCC3)cc12
InChIInChI=1S/C41H44N4O5S/c1-25-31-23-29(17-19-33(31)51-37(25)39(48)49)42-40(50)41(20-10-11-21-41)43-38(47)28-16-18-30-32(22-28)45(24-34(46)44(2)3)36(27-14-8-5-9-15-27)35(30)26-12-6-4-7-13-26/h5,8-9,14-19,22-23,26H,4,6-7,10-13,20-21,24H2,1-3H3,(H,42,50)(H,43,47)(H,48,49)
InChIKeyKHFHZZXQNDKPCL-UHFFFAOYSA-N
MW704.89 g/mol
LogP8.35
Rot. Bonds9

About 5-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid

5-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid (PubChem CID 11549364) has the molecular formula C41H44N4O5S and a molecular weight of 704.89 g/mol. Its IUPAC name is 5-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid
PubChem CID11549364
Molecular FormulaC41H44N4O5S
Molecular Weight704.89 g/mol
Exact Mass704.30
IUPAC Name5-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid
SMILESCc1c(C(=O)O)sc2ccc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCCC6)c(-c6ccccc6)n(CC(=O)N(C)C)c5c4)CCCC3)cc12
InChIInChI=1S/C41H44N4O5S/c1-25-31-23-29(17-19-33(31)51-37(25)39(48)49)42-40(50)41(20-10-11-21-41)43-38(47)28-16-18-30-32(22-28)45(24-34(46)44(2)3)36(27-14-8-5-9-15-27)35(30)26-12-6-4-7-13-26/h5,8-9,14-19,22-23,26H,4,6-7,10-13,20-21,24H2,1-3H3,(H,42,50)(H,43,47)(H,48,49)
InChIKeyKHFHZZXQNDKPCL-UHFFFAOYSA-N
XLogP8.35
TPSA120.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.89
LogP ≤ 58.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid with MolForge

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Related Compounds

5-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid
CID 59463431
3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-2-phenyl-N-[1-(phenylcarbamoyl)cyclopentyl]indole-6-carboxamide
CID 173082910
3-[4-[[1-[[2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 68505531
(E)-3-[4-[[1-[[3-cyclohexyl-1-[2-(1,4-dioxan-2-ylmethylamino)-2-oxoethyl]-2-phenylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 11664874
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-hydroxyphenyl)indole-6-carboxylic acid
CID 58923454
2-[3-(benzylamino)phenyl]-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid
CID 142999848
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-methoxyphenyl)indole-6-carboxylic acid
CID 58923491
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-pyridin-3-ylindole-6-carboxylic acid
CID 6480928
3-[4-[[1-[[3-cyclohexyl-2-(furan-3-yl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 66931691
2-[4-[[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]acetic acid
CID 23152460
(E)-3-[4-[[1-[[3-cyclopentyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-2-pyridin-2-ylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 10462019
ethyl (E)-3-[4-[[1-[(13-cyclohexyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate
CID 58765295

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid (CID 11549364) is 5-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid is Cc1c(C(=O)O)sc2ccc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCCC6)c(-c6ccccc6)n(CC(=O)N(C)C)c5c4)CCCC3)cc12.
What is the InChIKey of 5-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid?
The InChIKey is KHFHZZXQNDKPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44N4O5S/c1-25-31-23-29(17-19-33(31)51-37(25)39(48)49)42-40(50)41(20-10-11-21-41)43-38(47)28-16-18-30-32(22-28)45(24-34(46)44(2)3)36(27-14-8-5-9-15-27)35(30)26-12-6-4-7-13-26/h5,8-9,14-19,22-23,26H,4,6-7,10-13,20-21,24H2,1-3H3,(H,42,50)(H,43,47)(H,48,49).
What are the key properties of 5-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid?
5-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 704.89 g/mol, XLogP of 8.35, 9 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-[2-(dimethylamino)-2-oxoethyl]-2-phenylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 11549364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).