1-[3-[[(3Z)-3-(2-amino-2-iminoethylidene)-2-oxo-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C24H19F3N6O2 — CID 143694376

IUPAC1-[3-[[(3Z)-3-(2-amino-2-iminoethylidene)-2-oxo-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILES[H]/N=C(N)/C=C1\C(=O)Nc2cc(Nc3cccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c3)ccc21
InChIInChI=1S/C24H19F3N6O2/c25-24(26,27)13-3-1-4-14(9-13)31-23(35)32-16-6-2-5-15(10-16)30-17-7-8-18-19(12-21(28)29)22(34)33-20(18)11-17/h1-12,30H,(H3,28,29)(H,33,34)(H2,31,32,35)/b19-12-
InChIKeyPNEZGQBSARKCKT-UNOMPAQXSA-N
MW480.45 g/mol
LogP5.36
Rot. Bonds5

About 1-[3-[[(3Z)-3-(2-amino-2-iminoethylidene)-2-oxo-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[3-[[(3Z)-3-(2-amino-2-iminoethylidene)-2-oxo-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 143694376) has the molecular formula C24H19F3N6O2 and a molecular weight of 480.45 g/mol. Its IUPAC name is 1-[3-[[(3Z)-3-(2-amino-2-iminoethylidene)-2-oxo-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[[(3Z)-3-(2-amino-2-iminoethylidene)-2-oxo-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID143694376
Molecular FormulaC24H19F3N6O2
Molecular Weight480.45 g/mol
Exact Mass480.15
IUPAC Name1-[3-[[(3Z)-3-(2-amino-2-iminoethylidene)-2-oxo-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILES[H]/N=C(N)/C=C1\C(=O)Nc2cc(Nc3cccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c3)ccc21
InChIInChI=1S/C24H19F3N6O2/c25-24(26,27)13-3-1-4-14(9-13)31-23(35)32-16-6-2-5-15(10-16)30-17-7-8-18-19(12-21(28)29)22(34)33-20(18)11-17/h1-12,30H,(H3,28,29)(H,33,34)(H2,31,32,35)/b19-12-
InChIKeyPNEZGQBSARKCKT-UNOMPAQXSA-N
XLogP5.36
TPSA132.13 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500480.45
LogP ≤ 55.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-fluoro-5-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 68706340
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
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
CID 59397203
1-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-phenylurea
CID 68704684
methyl 5-[(Z)-[6-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylate
CID 59397131
1-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(3,4,5-trifluorophenyl)urea
CID 59397078
1-(2-methylidene-1,3-dihydrobenzimidazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 165053769
1-[2-fluoro-5-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 68710385
1-(3-chloro-4-fluorophenyl)-3-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
CID 68706304
1-(4-fluorophenyl)-3-[3-[[(3E)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]urea
CID 24961269
[4-[3-(trifluoromethyl)anilino]phenyl]urea
CID 90643997
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(3Z)-3-(2-amino-2-iminoethylidene)-2-oxo-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[[(3Z)-3-(2-amino-2-iminoethylidene)-2-oxo-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 143694376) is 1-[3-[[(3Z)-3-(2-amino-2-iminoethylidene)-2-oxo-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[[(3Z)-3-(2-amino-2-iminoethylidene)-2-oxo-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[[(3Z)-3-(2-amino-2-iminoethylidene)-2-oxo-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is [H]/N=C(N)/C=C1\C(=O)Nc2cc(Nc3cccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c3)ccc21.
What is the InChIKey of 1-[3-[[(3Z)-3-(2-amino-2-iminoethylidene)-2-oxo-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is PNEZGQBSARKCKT-UNOMPAQXSA-N. The full InChI is InChI=1S/C24H19F3N6O2/c25-24(26,27)13-3-1-4-14(9-13)31-23(35)32-16-6-2-5-15(10-16)30-17-7-8-18-19(12-21(28)29)22(34)33-20(18)11-17/h1-12,30H,(H3,28,29)(H,33,34)(H2,31,32,35)/b19-12-.
What are the key properties of 1-[3-[[(3Z)-3-(2-amino-2-iminoethylidene)-2-oxo-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3-[[(3Z)-3-(2-amino-2-iminoethylidene)-2-oxo-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 480.45 g/mol, XLogP of 5.36, 5 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(3Z)-3-(2-amino-2-iminoethylidene)-2-oxo-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 143694376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).