(3Z)-3-(1H-pyrrol-2-ylmethylidene)-6-[[2-[3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]amino]-1H-indol-2-one

C27H18F3N5O — CID 25064898

IUPAC(3Z)-3-(1H-pyrrol-2-ylmethylidene)-6-[[2-[3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]amino]-1H-indol-2-one
SMILESO=C1Nc2cc(Nc3ccc4nc(-c5cccc(C(F)(F)F)c5)[nH]c4c3)ccc2/C1=C/c1ccc[nH]1
InChIInChI=1S/C27H18F3N5O/c28-27(29,30)16-4-1-3-15(11-16)25-33-22-9-7-19(14-24(22)34-25)32-18-6-8-20-21(12-17-5-2-10-31-17)26(36)35-23(20)13-18/h1-14,31-32H,(H,33,34)(H,35,36)/b21-12-
InChIKeyJAARTMUCIMVESM-MTJSOVHGSA-N
MW485.47 g/mol
LogP6.81
Rot. Bonds4

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

(3Z)-3-(1H-pyrrol-2-ylmethylidene)-6-[[2-[3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]amino]-1H-indol-2-one (PubChem CID 25064898) has the molecular formula C27H18F3N5O and a molecular weight of 485.47 g/mol. Its IUPAC name is (3Z)-3-(1H-pyrrol-2-ylmethylidene)-6-[[2-[3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]amino]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-(1H-pyrrol-2-ylmethylidene)-6-[[2-[3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]amino]-1H-indol-2-one
PubChem CID25064898
Molecular FormulaC27H18F3N5O
Molecular Weight485.47 g/mol
Exact Mass485.15
IUPAC Name(3Z)-3-(1H-pyrrol-2-ylmethylidene)-6-[[2-[3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]amino]-1H-indol-2-one
SMILESO=C1Nc2cc(Nc3ccc4nc(-c5cccc(C(F)(F)F)c5)[nH]c4c3)ccc2/C1=C/c1ccc[nH]1
InChIInChI=1S/C27H18F3N5O/c28-27(29,30)16-4-1-3-15(11-16)25-33-22-9-7-19(14-24(22)34-25)32-18-6-8-20-21(12-17-5-2-10-31-17)26(36)35-23(20)13-18/h1-14,31-32H,(H,33,34)(H,35,36)/b21-12-
InChIKeyJAARTMUCIMVESM-MTJSOVHGSA-N
XLogP6.81
TPSA85.60 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.47
LogP ≤ 56.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3Z)-3-(1H-pyrrol-2-ylmethylidene)-6-[[2-[3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]amino]-1H-indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(1H-pyrrol-2-ylmethylidene)-6-[[2-[3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]amino]-1H-indol-2-one?
The IUPAC name of (3Z)-3-(1H-pyrrol-2-ylmethylidene)-6-[[2-[3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]amino]-1H-indol-2-one (CID 25064898) is (3Z)-3-(1H-pyrrol-2-ylmethylidene)-6-[[2-[3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]amino]-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-(1H-pyrrol-2-ylmethylidene)-6-[[2-[3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]amino]-1H-indol-2-one?
The canonical SMILES for (3Z)-3-(1H-pyrrol-2-ylmethylidene)-6-[[2-[3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]amino]-1H-indol-2-one is O=C1Nc2cc(Nc3ccc4nc(-c5cccc(C(F)(F)F)c5)[nH]c4c3)ccc2/C1=C/c1ccc[nH]1.
What is the InChIKey of (3Z)-3-(1H-pyrrol-2-ylmethylidene)-6-[[2-[3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]amino]-1H-indol-2-one?
The InChIKey is JAARTMUCIMVESM-MTJSOVHGSA-N. The full InChI is InChI=1S/C27H18F3N5O/c28-27(29,30)16-4-1-3-15(11-16)25-33-22-9-7-19(14-24(22)34-25)32-18-6-8-20-21(12-17-5-2-10-31-17)26(36)35-23(20)13-18/h1-14,31-32H,(H,33,34)(H,35,36)/b21-12-.
What are the key properties of (3Z)-3-(1H-pyrrol-2-ylmethylidene)-6-[[2-[3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]amino]-1H-indol-2-one?
(3Z)-3-(1H-pyrrol-2-ylmethylidene)-6-[[2-[3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]amino]-1H-indol-2-one has a molecular weight of 485.47 g/mol, XLogP of 6.81, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(1H-pyrrol-2-ylmethylidene)-6-[[2-[3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]amino]-1H-indol-2-one is sourced from PubChem (CID 25064898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).