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

C36H34FN3O4 — CID 58710264

IUPAC3-cyclohexyl-2-[2-(3-fluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3ccc4nc(-c5cccc(F)c5)ccc4c3)n(CC(=O)N3CCOCC3)c2c1
InChIInChI=1S/C36H34FN3O4/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,1-3,5-6,15-18,22H2,(H,42,43)
InChIKeyVPNYRIAWZWYVCM-UHFFFAOYSA-N
MW591.68 g/mol
LogP7.27
Rot. Bonds6

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

3-cyclohexyl-2-[2-(3-fluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid (PubChem CID 58710264) has the molecular formula C36H34FN3O4 and a molecular weight of 591.68 g/mol. Its IUPAC name is 3-cyclohexyl-2-[2-(3-fluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-[2-(3-fluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
PubChem CID58710264
Molecular FormulaC36H34FN3O4
Molecular Weight591.68 g/mol
Exact Mass591.25
IUPAC Name3-cyclohexyl-2-[2-(3-fluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3ccc4nc(-c5cccc(F)c5)ccc4c3)n(CC(=O)N3CCOCC3)c2c1
InChIInChI=1S/C36H34FN3O4/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,1-3,5-6,15-18,22H2,(H,42,43)
InChIKeyVPNYRIAWZWYVCM-UHFFFAOYSA-N
XLogP7.27
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.68
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-[2-(3-fluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-2-[2-(3-fluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid (CID 58710264) is 3-cyclohexyl-2-[2-(3-fluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-2-[2-(3-fluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-2-[2-(3-fluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccc4nc(-c5cccc(F)c5)ccc4c3)n(CC(=O)N3CCOCC3)c2c1.
What is the InChIKey of 3-cyclohexyl-2-[2-(3-fluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?
The InChIKey is VPNYRIAWZWYVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN3O4/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,1-3,5-6,15-18,22H2,(H,42,43).
What are the key properties of 3-cyclohexyl-2-[2-(3-fluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?
3-cyclohexyl-2-[2-(3-fluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid has a molecular weight of 591.68 g/mol, XLogP of 7.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-[2-(3-fluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid is sourced from PubChem (CID 58710264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).