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

C37H34F3N3O4 — CID 58710281

IUPAC3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-[2-(trifluoromethyl)phenyl]quinolin-6-yl]indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3ccc4nc(-c5ccccc5C(F)(F)F)ccc4c3)n(CC(=O)N3CCOCC3)c2c1
InChIInChI=1S/C37H34F3N3O4/c38-37(39,40)29-9-5-4-8-27(29)31-15-11-24-20-25(12-14-30(24)41-31)35-34(23-6-2-1-3-7-23)28-13-10-26(36(45)46)21-32(28)43(35)22-33(44)42-16-18-47-19-17-42/h4-5,8-15,20-21,23H,1-3,6-7,16-19,22H2,(H,45,46)
InChIKeyGQHPXWWWNOZIBZ-UHFFFAOYSA-N
MW641.69 g/mol
LogP8.15
Rot. Bonds6

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

3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-[2-(trifluoromethyl)phenyl]quinolin-6-yl]indole-6-carboxylic acid (PubChem CID 58710281) has the molecular formula C37H34F3N3O4 and a molecular weight of 641.69 g/mol. Its IUPAC name is 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-[2-(trifluoromethyl)phenyl]quinolin-6-yl]indole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-[2-(trifluoromethyl)phenyl]quinolin-6-yl]indole-6-carboxylic acid
PubChem CID58710281
Molecular FormulaC37H34F3N3O4
Molecular Weight641.69 g/mol
Exact Mass641.25
IUPAC Name3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-[2-(trifluoromethyl)phenyl]quinolin-6-yl]indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3ccc4nc(-c5ccccc5C(F)(F)F)ccc4c3)n(CC(=O)N3CCOCC3)c2c1
InChIInChI=1S/C37H34F3N3O4/c38-37(39,40)29-9-5-4-8-27(29)31-15-11-24-20-25(12-14-30(24)41-31)35-34(23-6-2-1-3-7-23)28-13-10-26(36(45)46)21-32(28)43(35)22-33(44)42-16-18-47-19-17-42/h4-5,8-15,20-21,23H,1-3,6-7,16-19,22H2,(H,45,46)
InChIKeyGQHPXWWWNOZIBZ-UHFFFAOYSA-N
XLogP8.15
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.69
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-[2-(trifluoromethyl)phenyl]quinolin-6-yl]indole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-[2-(trifluoromethyl)phenyl]quinolin-6-yl]indole-6-carboxylic acid (CID 58710281) is 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-[2-(trifluoromethyl)phenyl]quinolin-6-yl]indole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-[2-(trifluoromethyl)phenyl]quinolin-6-yl]indole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-[2-(trifluoromethyl)phenyl]quinolin-6-yl]indole-6-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccc4nc(-c5ccccc5C(F)(F)F)ccc4c3)n(CC(=O)N3CCOCC3)c2c1.
What is the InChIKey of 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-[2-(trifluoromethyl)phenyl]quinolin-6-yl]indole-6-carboxylic acid?
The InChIKey is GQHPXWWWNOZIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F3N3O4/c38-37(39,40)29-9-5-4-8-27(29)31-15-11-24-20-25(12-14-30(24)41-31)35-34(23-6-2-1-3-7-23)28-13-10-26(36(45)46)21-32(28)43(35)22-33(44)42-16-18-47-19-17-42/h4-5,8-15,20-21,23H,1-3,6-7,16-19,22H2,(H,45,46).
What are the key properties of 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-[2-(trifluoromethyl)phenyl]quinolin-6-yl]indole-6-carboxylic acid?
3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-[2-(trifluoromethyl)phenyl]quinolin-6-yl]indole-6-carboxylic acid has a molecular weight of 641.69 g/mol, XLogP of 8.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-[2-(trifluoromethyl)phenyl]quinolin-6-yl]indole-6-carboxylic acid is sourced from PubChem (CID 58710281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).