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

C41H45N5O5 — CID 59463431

IUPAC5-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid
SMILESCc1c(C(=O)O)[nH]c2ccc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCCC6)c(-c6ccccc6)n(CC(=O)N(C)C)c5c4)CCCC3)cc12
InChIInChI=1S/C41H45N5O5/c1-25-31-23-29(17-19-32(31)43-36(25)39(49)50)42-40(51)41(20-10-11-21-41)44-38(48)28-16-18-30-33(22-28)46(24-34(47)45(2)3)37(27-14-8-5-9-15-27)35(30)26-12-6-4-7-13-26/h5,8-9,14-19,22-23,26,43H,4,6-7,10-13,20-21,24H2,1-3H3,(H,42,51)(H,44,48)(H,49,50)
InChIKeyCDBOPKYMTDPDEM-UHFFFAOYSA-N
MW687.84 g/mol
LogP7.61
Rot. Bonds9

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

5-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid (PubChem CID 59463431) has the molecular formula C41H45N5O5 and a molecular weight of 687.84 g/mol. Its IUPAC name is 5-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid
PubChem CID59463431
Molecular FormulaC41H45N5O5
Molecular Weight687.84 g/mol
Exact Mass687.34
IUPAC Name5-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid
SMILESCc1c(C(=O)O)[nH]c2ccc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCCC6)c(-c6ccccc6)n(CC(=O)N(C)C)c5c4)CCCC3)cc12
InChIInChI=1S/C41H45N5O5/c1-25-31-23-29(17-19-32(31)43-36(25)39(49)50)42-40(51)41(20-10-11-21-41)44-38(48)28-16-18-30-33(22-28)46(24-34(47)45(2)3)37(27-14-8-5-9-15-27)35(30)26-12-6-4-7-13-26/h5,8-9,14-19,22-23,26,43H,4,6-7,10-13,20-21,24H2,1-3H3,(H,42,51)(H,44,48)(H,49,50)
InChIKeyCDBOPKYMTDPDEM-UHFFFAOYSA-N
XLogP7.61
TPSA136.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.84
LogP ≤ 57.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1H-indole-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-1-benzothiophene-2-carboxylic acid
CID 11549364
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
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-hydroxyphenyl)indole-6-carboxylic acid
CID 58923454
(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
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-pyridin-3-ylindole-6-carboxylic acid
CID 6480928
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-methoxyphenyl)indole-6-carboxylic acid
CID 58923491
2-[4-[[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]acetic acid
CID 23152460
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
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
(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

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-1H-indole-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-1H-indole-2-carboxylic acid (CID 59463431) is 5-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1H-indole-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-1H-indole-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-1H-indole-2-carboxylic acid is Cc1c(C(=O)O)[nH]c2ccc(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-1H-indole-2-carboxylic acid?
The InChIKey is CDBOPKYMTDPDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N5O5/c1-25-31-23-29(17-19-32(31)43-36(25)39(49)50)42-40(51)41(20-10-11-21-41)44-38(48)28-16-18-30-33(22-28)46(24-34(47)45(2)3)37(27-14-8-5-9-15-27)35(30)26-12-6-4-7-13-26/h5,8-9,14-19,22-23,26,43H,4,6-7,10-13,20-21,24H2,1-3H3,(H,42,51)(H,44,48)(H,49,50).
What are the key properties of 5-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid?
5-[[1-[[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid has a molecular weight of 687.84 g/mol, XLogP of 7.61, 9 rotatable bonds, 4 hydrogen bond donors, and 5 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-1H-indole-2-carboxylic acid is sourced from PubChem (CID 59463431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).