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

C26H18F3N5O2 — CID 59397076

IUPAC1-[3-[[(3Z)-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-UNOMPAQXSA-N
MW489.46 g/mol
LogP6.31
Rot. Bonds5

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

1-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(2,3,4-trifluorophenyl)urea (PubChem CID 59397076) has the molecular formula C26H18F3N5O2 and a molecular weight of 489.46 g/mol. Its IUPAC name is 1-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(2,3,4-trifluorophenyl)urea.

Molecular Properties

Compound Name1-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(2,3,4-trifluorophenyl)urea
PubChem CID59397076
Molecular FormulaC26H18F3N5O2
Molecular Weight489.46 g/mol
Exact Mass489.14
IUPAC Name1-[3-[[(3Z)-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-UNOMPAQXSA-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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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(3Z)-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-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(2,3,4-trifluorophenyl)urea (CID 59397076) is 1-[3-[[(3Z)-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-[[(3Z)-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-[[(3Z)-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-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(2,3,4-trifluorophenyl)urea?
The InChIKey is IUYDLNGUEJKHFD-UNOMPAQXSA-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-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(2,3,4-trifluorophenyl)urea?
1-[3-[[(3Z)-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-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(2,3,4-trifluorophenyl)urea is sourced from PubChem (CID 59397076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).