1-[3-cyano-5-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C28H19F3N6O2 — CID 59397061

About 1-[3-cyano-5-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[3-cyano-5-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 59397061) has the molecular formula C28H19F3N6O2 and a molecular weight of 528.49 g/mol. Its IUPAC name is 1-[3-cyano-5-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-cyano-5-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 59397061
• Molecular Formula: C28H19F3N6O2
• Molecular Weight: 528.49 g/mol
• Exact Mass: 528.15
• IUPAC Name: 1-[3-cyano-5-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: N#Cc1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc(Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)c1
• InChI: InChI=1S/C28H19F3N6O2/c29-28(30,31)17-3-1-4-19(11-17)35-27(39)36-22-10-16(15-32)9-21(12-22)34-20-6-7-23-24(13-18-5-2-8-33-18)26(38)37-25(23)14-20/h1-14,33-34H,(H,37,38)(H2,35,36,39)/b24-13-
• InChIKey: ILFFSHLERAISEY-CFRMEGHHSA-N
• XLogP: 6.79
• TPSA: 121.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.49
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-5-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[3-cyano-5-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 59397061) is 1-[3-cyano-5-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[3-cyano-5-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[3-cyano-5-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is N#Cc1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc(Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)c1.

What is the InChIKey of 1-[3-cyano-5-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is ILFFSHLERAISEY-CFRMEGHHSA-N. The full InChI is InChI=1S/C28H19F3N6O2/c29-28(30,31)17-3-1-4-19(11-17)35-27(39)36-22-10-16(15-32)9-21(12-22)34-20-6-7-23-24(13-18-5-2-8-33-18)26(38)37-25(23)14-20/h1-14,33-34H,(H,37,38)(H2,35,36,39)/b24-13-.

What are the key properties of 1-[3-cyano-5-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

1-[3-cyano-5-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 528.49 g/mol, XLogP of 6.79, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-cyano-5-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 59397061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).