2-[2-(4-acetamidophenyl)quinolin-6-yl]-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid

C38H38N4O5 — CID 11693050

IUPAC2-[2-(4-acetamidophenyl)quinolin-6-yl]-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
SMILESCC(=O)Nc1ccc(-c2ccc3cc(-c4c(C5CCCCC5)c5ccc(C(=O)O)cc5n4CC(=O)N4CCOCC4)ccc3n2)cc1
InChIInChI=1S/C38H38N4O5/c1-24(43)39-30-12-7-25(8-13-30)32-15-10-27-21-28(11-16-33(27)40-32)37-36(26-5-3-2-4-6-26)31-14-9-29(38(45)46)22-34(31)42(37)23-35(44)41-17-19-47-20-18-41/h7-16,21-22,26H,2-6,17-20,23H2,1H3,(H,39,43)(H,45,46)
InChIKeyNTRREPMTCLGBDW-UHFFFAOYSA-N
MW630.75 g/mol
LogP7.09
Rot. Bonds7

About 2-[2-(4-acetamidophenyl)quinolin-6-yl]-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid

2-[2-(4-acetamidophenyl)quinolin-6-yl]-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid (PubChem CID 11693050) has the molecular formula C38H38N4O5 and a molecular weight of 630.75 g/mol. Its IUPAC name is 2-[2-(4-acetamidophenyl)quinolin-6-yl]-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-acetamidophenyl)quinolin-6-yl]-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
PubChem CID11693050
Molecular FormulaC38H38N4O5
Molecular Weight630.75 g/mol
Exact Mass630.28
IUPAC Name2-[2-(4-acetamidophenyl)quinolin-6-yl]-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
SMILESCC(=O)Nc1ccc(-c2ccc3cc(-c4c(C5CCCCC5)c5ccc(C(=O)O)cc5n4CC(=O)N4CCOCC4)ccc3n2)cc1
InChIInChI=1S/C38H38N4O5/c1-24(43)39-30-12-7-25(8-13-30)32-15-10-27-21-28(11-16-33(27)40-32)37-36(26-5-3-2-4-6-26)31-14-9-29(38(45)46)22-34(31)42(37)23-35(44)41-17-19-47-20-18-41/h7-16,21-22,26H,2-6,17-20,23H2,1H3,(H,39,43)(H,45,46)
InChIKeyNTRREPMTCLGBDW-UHFFFAOYSA-N
XLogP7.09
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.75
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-(4-acetamidophenyl)quinolin-6-yl]-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid with MolForge

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Related Compounds

3-Cyclohexyl-1-(2-morpholin-4-YL-2-oxoethyl)-2-phenyl-1H-indole-6-carboxylic acid
CID 4369534
3-(9-ethyl-9H-carbazol-3-yl)benzo[f]quinoline-1-carboxylic acid
CID 1809082
3-Cyclohexyl-1-[(cyclopropylmethyl-carbamoyl)-methyl]-2-phenyl-1H-indole-6-carboxylic acid
CID 6480886
3-Cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]-2-phenyl-indole-6-carboxylic acid
CID 6480891
3-Cyclohexyl-1-{[methyl-(1-methyl-piperidin-3-ylmethyl)-carbamoyl]-methyl}-2-phenyl-1H-indole-6-carboxylic acid
CID 6480892
3-Cyclohexyl-2-(3-dimethylaminomethyl-phenyl)-1-dimethylcarbamoylmethyl-1H-indole-6-carboxylic acid
CID 6480924
13-cyclohexyl-6-(morpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 11525675
13-Cyclohexyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 11610459
13-cyclohexyl-5-(2-dimethylaminoethyl)-6-oxo-7H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 16072668
2-[4-[[5-[1-(6-Cyclopropyl-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074560
3-Cyclohexyl-1-(2-morpholinoethyl)-2-phenyl-indole-6-carboxylic acid
CID 5275443
3-Cyclohexyl-1-(2-morpholino-2-oxo-ethyl)-2-(p-tolyl)indole-6-carboxylic acid
CID 5275452

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-acetamidophenyl)quinolin-6-yl]-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?
The IUPAC name of 2-[2-(4-acetamidophenyl)quinolin-6-yl]-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid (CID 11693050) is 2-[2-(4-acetamidophenyl)quinolin-6-yl]-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid.
What is the SMILES notation for 2-[2-(4-acetamidophenyl)quinolin-6-yl]-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?
The canonical SMILES for 2-[2-(4-acetamidophenyl)quinolin-6-yl]-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid is CC(=O)Nc1ccc(-c2ccc3cc(-c4c(C5CCCCC5)c5ccc(C(=O)O)cc5n4CC(=O)N4CCOCC4)ccc3n2)cc1.
What is the InChIKey of 2-[2-(4-acetamidophenyl)quinolin-6-yl]-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?
The InChIKey is NTRREPMTCLGBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N4O5/c1-24(43)39-30-12-7-25(8-13-30)32-15-10-27-21-28(11-16-33(27)40-32)37-36(26-5-3-2-4-6-26)31-14-9-29(38(45)46)22-34(31)42(37)23-35(44)41-17-19-47-20-18-41/h7-16,21-22,26H,2-6,17-20,23H2,1H3,(H,39,43)(H,45,46).
What are the key properties of 2-[2-(4-acetamidophenyl)quinolin-6-yl]-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?
2-[2-(4-acetamidophenyl)quinolin-6-yl]-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid has a molecular weight of 630.75 g/mol, XLogP of 7.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-acetamidophenyl)quinolin-6-yl]-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid is sourced from PubChem (CID 11693050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).