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

C36H33F2N3O4 — CID 58710261

IUPAC3-cyclohexyl-2-[2-(3,4-difluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3ccc4nc(-c5ccc(F)c(F)c5)ccc4c3)n(CC(=O)N3CCOCC3)c2c1
InChIInChI=1S/C36H33F2N3O4/c37-28-11-7-24(19-29(28)38)31-12-8-23-18-25(9-13-30(23)39-31)35-34(22-4-2-1-3-5-22)27-10-6-26(36(43)44)20-32(27)41(35)21-33(42)40-14-16-45-17-15-40/h6-13,18-20,22H,1-5,14-17,21H2,(H,43,44)
InChIKeyJCLQLDYFOBWUJG-UHFFFAOYSA-N
MW609.67 g/mol
LogP7.41
Rot. Bonds6

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

3-cyclohexyl-2-[2-(3,4-difluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid (PubChem CID 58710261) has the molecular formula C36H33F2N3O4 and a molecular weight of 609.67 g/mol. Its IUPAC name is 3-cyclohexyl-2-[2-(3,4-difluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-[2-(3,4-difluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
PubChem CID58710261
Molecular FormulaC36H33F2N3O4
Molecular Weight609.67 g/mol
Exact Mass609.24
IUPAC Name3-cyclohexyl-2-[2-(3,4-difluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3ccc4nc(-c5ccc(F)c(F)c5)ccc4c3)n(CC(=O)N3CCOCC3)c2c1
InChIInChI=1S/C36H33F2N3O4/c37-28-11-7-24(19-29(28)38)31-12-8-23-18-25(9-13-30(23)39-31)35-34(22-4-2-1-3-5-22)27-10-6-26(36(43)44)20-32(27)41(35)21-33(42)40-14-16-45-17-15-40/h6-13,18-20,22H,1-5,14-17,21H2,(H,43,44)
InChIKeyJCLQLDYFOBWUJG-UHFFFAOYSA-N
XLogP7.41
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.67
LogP ≤ 57.41
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-(3,4-difluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-2-[2-(3,4-difluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid (CID 58710261) is 3-cyclohexyl-2-[2-(3,4-difluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-2-[2-(3,4-difluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-2-[2-(3,4-difluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccc4nc(-c5ccc(F)c(F)c5)ccc4c3)n(CC(=O)N3CCOCC3)c2c1.
What is the InChIKey of 3-cyclohexyl-2-[2-(3,4-difluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?
The InChIKey is JCLQLDYFOBWUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F2N3O4/c37-28-11-7-24(19-29(28)38)31-12-8-23-18-25(9-13-30(23)39-31)35-34(22-4-2-1-3-5-22)27-10-6-26(36(43)44)20-32(27)41(35)21-33(42)40-14-16-45-17-15-40/h6-13,18-20,22H,1-5,14-17,21H2,(H,43,44).
What are the key properties of 3-cyclohexyl-2-[2-(3,4-difluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?
3-cyclohexyl-2-[2-(3,4-difluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid has a molecular weight of 609.67 g/mol, XLogP of 7.41, 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-(3,4-difluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid is sourced from PubChem (CID 58710261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).