1-[3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(2,3,4-trifluorophenyl)urea

C26H18F3N5O2 — CID 24962357

IUPAC1-[3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(2,3,4-trifluorophenyl)urea
SMILESO=C(Nc1cccc(Nc2ccc3c(c2)NC(=O)/C3=C/c2ccc[nH]2)c1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C26H18F3N5O2/c27-20-8-9-21(24(29)23(20)28)34-26(36)32-16-4-1-3-15(11-16)31-17-6-7-18-19(12-14-5-2-10-30-14)25(35)33-22(18)13-17/h1-13,30-31H,(H,33,35)(H2,32,34,36)/b19-12+
InChIKeyIUYDLNGUEJKHFD-XDHOZWIPSA-N
MW489.46 g/mol
LogP6.31
Rot. Bonds5

About 1-[3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(2,3,4-trifluorophenyl)urea

1-[3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(2,3,4-trifluorophenyl)urea (PubChem CID 24962357) has the molecular formula C26H18F3N5O2 and a molecular weight of 489.46 g/mol. Its IUPAC name is 1-[3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(2,3,4-trifluorophenyl)urea.

Molecular Properties

Compound Name1-[3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(2,3,4-trifluorophenyl)urea
PubChem CID24962357
Molecular FormulaC26H18F3N5O2
Molecular Weight489.46 g/mol
Exact Mass489.14
IUPAC Name1-[3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(2,3,4-trifluorophenyl)urea
SMILESO=C(Nc1cccc(Nc2ccc3c(c2)NC(=O)/C3=C/c2ccc[nH]2)c1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C26H18F3N5O2/c27-20-8-9-21(24(29)23(20)28)34-26(36)32-16-4-1-3-15(11-16)31-17-6-7-18-19(12-14-5-2-10-30-14)25(35)33-22(18)13-17/h1-13,30-31H,(H,33,35)(H2,32,34,36)/b19-12+
InChIKeyIUYDLNGUEJKHFD-XDHOZWIPSA-N
XLogP6.31
TPSA98.05 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.46
LogP ≤ 56.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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-(3-chloro-4-fluorophenyl)-3-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
CID 68706304
1-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-phenylurea
CID 68704684
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-[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-(3,4-difluorophenyl)-3-[4-methyl-3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
CID 24957586
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-(2,5-difluorophenyl)-3-[4-methyl-3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
CID 24957212
1-(4-chlorophenyl)-3-[4-methyl-3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
CID 24962718
1-(3-ethylphenyl)-3-[4-methyl-3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
CID 68709682
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-(2,5-dichlorophenyl)-3-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
CID 59397123

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(2,3,4-trifluorophenyl)urea?
The IUPAC name of 1-[3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(2,3,4-trifluorophenyl)urea (CID 24962357) is 1-[3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(2,3,4-trifluorophenyl)urea.
What is the SMILES notation for 1-[3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(2,3,4-trifluorophenyl)urea?
The canonical SMILES for 1-[3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(2,3,4-trifluorophenyl)urea is O=C(Nc1cccc(Nc2ccc3c(c2)NC(=O)/C3=C/c2ccc[nH]2)c1)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 1-[3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(2,3,4-trifluorophenyl)urea?
The InChIKey is IUYDLNGUEJKHFD-XDHOZWIPSA-N. The full InChI is InChI=1S/C26H18F3N5O2/c27-20-8-9-21(24(29)23(20)28)34-26(36)32-16-4-1-3-15(11-16)31-17-6-7-18-19(12-14-5-2-10-30-14)25(35)33-22(18)13-17/h1-13,30-31H,(H,33,35)(H2,32,34,36)/b19-12+.
What are the key properties of 1-[3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(2,3,4-trifluorophenyl)urea?
1-[3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(2,3,4-trifluorophenyl)urea has a molecular weight of 489.46 g/mol, XLogP of 6.31, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(2,3,4-trifluorophenyl)urea is sourced from PubChem (CID 24962357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).