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

C37H34F3N3O4 — CID 58710273

IUPAC3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-[4-(trifluoromethyl)phenyl]quinolin-6-yl]indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3ccc4nc(-c5ccc(C(F)(F)F)cc5)ccc4c3)n(CC(=O)N3CCOCC3)c2c1
InChIInChI=1S/C37H34F3N3O4/c38-37(39,40)28-11-6-23(7-12-28)30-14-9-25-20-26(10-15-31(25)41-30)35-34(24-4-2-1-3-5-24)29-13-8-27(36(45)46)21-32(29)43(35)22-33(44)42-16-18-47-19-17-42/h6-15,20-21,24H,1-5,16-19,22H2,(H,45,46)
InChIKeyZKYZBJJESMOSEL-UHFFFAOYSA-N
MW641.69 g/mol
LogP8.15
Rot. Bonds6

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

3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-[4-(trifluoromethyl)phenyl]quinolin-6-yl]indole-6-carboxylic acid (PubChem CID 58710273) 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-[4-(trifluoromethyl)phenyl]quinolin-6-yl]indole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-[4-(trifluoromethyl)phenyl]quinolin-6-yl]indole-6-carboxylic acid
PubChem CID58710273
Molecular FormulaC37H34F3N3O4
Molecular Weight641.69 g/mol
Exact Mass641.25
IUPAC Name3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-[4-(trifluoromethyl)phenyl]quinolin-6-yl]indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3ccc4nc(-c5ccc(C(F)(F)F)cc5)ccc4c3)n(CC(=O)N3CCOCC3)c2c1
InChIInChI=1S/C37H34F3N3O4/c38-37(39,40)28-11-6-23(7-12-28)30-14-9-25-20-26(10-15-31(25)41-30)35-34(24-4-2-1-3-5-24)29-13-8-27(36(45)46)21-32(29)43(35)22-33(44)42-16-18-47-19-17-42/h6-15,20-21,24H,1-5,16-19,22H2,(H,45,46)
InChIKeyZKYZBJJESMOSEL-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-[4-(trifluoromethyl)phenyl]quinolin-6-yl]indole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-[4-(trifluoromethyl)phenyl]quinolin-6-yl]indole-6-carboxylic acid (CID 58710273) is 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-[4-(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-[4-(trifluoromethyl)phenyl]quinolin-6-yl]indole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-[4-(trifluoromethyl)phenyl]quinolin-6-yl]indole-6-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccc4nc(-c5ccc(C(F)(F)F)cc5)ccc4c3)n(CC(=O)N3CCOCC3)c2c1.
What is the InChIKey of 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-[4-(trifluoromethyl)phenyl]quinolin-6-yl]indole-6-carboxylic acid?
The InChIKey is ZKYZBJJESMOSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F3N3O4/c38-37(39,40)28-11-6-23(7-12-28)30-14-9-25-20-26(10-15-31(25)41-30)35-34(24-4-2-1-3-5-24)29-13-8-27(36(45)46)21-32(29)43(35)22-33(44)42-16-18-47-19-17-42/h6-15,20-21,24H,1-5,16-19,22H2,(H,45,46).
What are the key properties of 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-[4-(trifluoromethyl)phenyl]quinolin-6-yl]indole-6-carboxylic acid?
3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-[4-(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-[4-(trifluoromethyl)phenyl]quinolin-6-yl]indole-6-carboxylic acid is sourced from PubChem (CID 58710273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).