4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)-N-[2-(trifluoromethyl)phenyl]butanamide

C28H21F4N3O — CID 18847354

IUPAC4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)-N-[2-(trifluoromethyl)phenyl]butanamide
SMILESO=C(CCCc1c(-c2ccc3ccccc3n2)[nH]c2ccc(F)cc12)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C28H21F4N3O/c29-18-13-15-23-20(16-18)19(27(35-23)25-14-12-17-6-1-3-9-22(17)33-25)7-5-11-26(36)34-24-10-4-2-8-21(24)28(30,31)32/h1-4,6,8-10,12-16,35H,5,7,11H2,(H,34,36)
InChIKeyCAVHNKGXSGURJO-UHFFFAOYSA-N
MW491.49 g/mol
LogP7.50
Rot. Bonds6

About 4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)-N-[2-(trifluoromethyl)phenyl]butanamide

4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)-N-[2-(trifluoromethyl)phenyl]butanamide (PubChem CID 18847354) has the molecular formula C28H21F4N3O and a molecular weight of 491.49 g/mol. Its IUPAC name is 4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)-N-[2-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)-N-[2-(trifluoromethyl)phenyl]butanamide
PubChem CID18847354
Molecular FormulaC28H21F4N3O
Molecular Weight491.49 g/mol
Exact Mass491.16
IUPAC Name4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)-N-[2-(trifluoromethyl)phenyl]butanamide
SMILESO=C(CCCc1c(-c2ccc3ccccc3n2)[nH]c2ccc(F)cc12)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C28H21F4N3O/c29-18-13-15-23-20(16-18)19(27(35-23)25-14-12-17-6-1-3-9-22(17)33-25)7-5-11-26(36)34-24-10-4-2-8-21(24)28(30,31)32/h1-4,6,8-10,12-16,35H,5,7,11H2,(H,34,36)
InChIKeyCAVHNKGXSGURJO-UHFFFAOYSA-N
XLogP7.50
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.49
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)-N-[2-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)-N-[2-(trifluoromethyl)phenyl]butanamide (CID 18847354) is 4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)-N-[2-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)-N-[2-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)-N-[2-(trifluoromethyl)phenyl]butanamide is O=C(CCCc1c(-c2ccc3ccccc3n2)[nH]c2ccc(F)cc12)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)-N-[2-(trifluoromethyl)phenyl]butanamide?
The InChIKey is CAVHNKGXSGURJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F4N3O/c29-18-13-15-23-20(16-18)19(27(35-23)25-14-12-17-6-1-3-9-22(17)33-25)7-5-11-26(36)34-24-10-4-2-8-21(24)28(30,31)32/h1-4,6,8-10,12-16,35H,5,7,11H2,(H,34,36).
What are the key properties of 4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)-N-[2-(trifluoromethyl)phenyl]butanamide?
4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)-N-[2-(trifluoromethyl)phenyl]butanamide has a molecular weight of 491.49 g/mol, XLogP of 7.50, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)-N-[2-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 18847354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).