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

C36H36N4O4 — CID 58710351

IUPAC2-[2-(3-aminophenyl)quinolin-6-yl]-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
SMILESNc1cccc(-c2ccc3cc(-c4c(C5CCCCC5)c5ccc(C(=O)O)cc5n4CC(=O)N4CCOCC4)ccc3n2)c1
InChIInChI=1S/C36H36N4O4/c37-28-8-4-7-24(20-28)30-13-10-25-19-26(11-14-31(25)38-30)35-34(23-5-2-1-3-6-23)29-12-9-27(36(42)43)21-32(29)40(35)22-33(41)39-15-17-44-18-16-39/h4,7-14,19-21,23H,1-3,5-6,15-18,22,37H2,(H,42,43)
InChIKeyQWHVNDPFEYMCDP-UHFFFAOYSA-N
MW588.71 g/mol
LogP6.71
Rot. Bonds6

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

2-[2-(3-aminophenyl)quinolin-6-yl]-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid (PubChem CID 58710351) has the molecular formula C36H36N4O4 and a molecular weight of 588.71 g/mol. Its IUPAC name is 2-[2-(3-aminophenyl)quinolin-6-yl]-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3-aminophenyl)quinolin-6-yl]-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
PubChem CID58710351
Molecular FormulaC36H36N4O4
Molecular Weight588.71 g/mol
Exact Mass588.27
IUPAC Name2-[2-(3-aminophenyl)quinolin-6-yl]-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
SMILESNc1cccc(-c2ccc3cc(-c4c(C5CCCCC5)c5ccc(C(=O)O)cc5n4CC(=O)N4CCOCC4)ccc3n2)c1
InChIInChI=1S/C36H36N4O4/c37-28-8-4-7-24(20-28)30-13-10-25-19-26(11-14-31(25)38-30)35-34(23-5-2-1-3-6-23)29-12-9-27(36(42)43)21-32(29)40(35)22-33(41)39-15-17-44-18-16-39/h4,7-14,19-21,23H,1-3,5-6,15-18,22,37H2,(H,42,43)
InChIKeyQWHVNDPFEYMCDP-UHFFFAOYSA-N
XLogP6.71
TPSA110.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-(2-thiophen-2-ylquinolin-6-yl)indole-6-carboxylic acid
CID 11556067
2-[3-cyclohexyl-2-[2-(3-methoxyphenyl)quinolin-6-yl]indol-1-yl]-1-morpholin-4-ylethanone
CID 141146520
2-[3-cyclohexyl-2-[2-(3,4-dimethylphenyl)quinolin-6-yl]indol-1-yl]-1-morpholin-4-ylethanone
CID 141146487
3-cyclohexyl-2-[2-(2-ethoxy-4-methylpyrimidin-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
CID 11563605
3-cyclohexyl-2-[2-(2-fluorophenyl)quinoxalin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid;3-cyclohexyl-2-[3-(2-fluorophenyl)quinoxalin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
CID 160536635
3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indole-6-carboxylic acid
CID 11512861
3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-thiophen-3-ylindole-6-carboxylic acid
CID 10026886
2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-6-(2H-tetrazol-5-yl)indol-1-yl]-1-morpholin-4-ylethanone
CID 11707210
3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-morpholin-4-ylethyl)indole-6-carboxylic acid
CID 58710267
3-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]indole-6-carboxylic acid
CID 11563785
3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid
CID 11534840
3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-(6-phenylnaphthalen-2-yl)indole-6-carboxylic acid;methyl 3-cyclohexyl-2-(6-hydroxynaphthalen-2-yl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylate;methyl 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]indole-6-carboxylate
CID 158184456

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-aminophenyl)quinolin-6-yl]-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?
The IUPAC name of 2-[2-(3-aminophenyl)quinolin-6-yl]-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid (CID 58710351) is 2-[2-(3-aminophenyl)quinolin-6-yl]-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid.
What is the SMILES notation for 2-[2-(3-aminophenyl)quinolin-6-yl]-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?
The canonical SMILES for 2-[2-(3-aminophenyl)quinolin-6-yl]-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid is Nc1cccc(-c2ccc3cc(-c4c(C5CCCCC5)c5ccc(C(=O)O)cc5n4CC(=O)N4CCOCC4)ccc3n2)c1.
What is the InChIKey of 2-[2-(3-aminophenyl)quinolin-6-yl]-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?
The InChIKey is QWHVNDPFEYMCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4O4/c37-28-8-4-7-24(20-28)30-13-10-25-19-26(11-14-31(25)38-30)35-34(23-5-2-1-3-6-23)29-12-9-27(36(42)43)21-32(29)40(35)22-33(41)39-15-17-44-18-16-39/h4,7-14,19-21,23H,1-3,5-6,15-18,22,37H2,(H,42,43).
What are the key properties of 2-[2-(3-aminophenyl)quinolin-6-yl]-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?
2-[2-(3-aminophenyl)quinolin-6-yl]-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid has a molecular weight of 588.71 g/mol, XLogP of 6.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-aminophenyl)quinolin-6-yl]-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid is sourced from PubChem (CID 58710351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).