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

C26H19F2N5O2 — CID 59397046

IUPAC1-(3,5-difluorophenyl)-3-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
SMILESO=C(Nc1cc(F)cc(F)c1)Nc1cccc(Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)c1
InChIInChI=1S/C26H19F2N5O2/c27-15-9-16(28)11-21(10-15)32-26(35)31-19-4-1-3-18(12-19)30-20-6-7-22-23(13-17-5-2-8-29-17)25(34)33-24(22)14-20/h1-14,29-30H,(H,33,34)(H2,31,32,35)/b23-13-
InChIKeyYOESSZZKEJFYRS-QRVIBDJDSA-N
MW471.47 g/mol
LogP6.17
Rot. Bonds5

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

1-(3,5-difluorophenyl)-3-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea (PubChem CID 59397046) has the molecular formula C26H19F2N5O2 and a molecular weight of 471.47 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-3-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-3-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
PubChem CID59397046
Molecular FormulaC26H19F2N5O2
Molecular Weight471.47 g/mol
Exact Mass471.15
IUPAC Name1-(3,5-difluorophenyl)-3-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
SMILESO=C(Nc1cc(F)cc(F)c1)Nc1cccc(Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)c1
InChIInChI=1S/C26H19F2N5O2/c27-15-9-16(28)11-21(10-15)32-26(35)31-19-4-1-3-18(12-19)30-20-6-7-22-23(13-17-5-2-8-29-17)25(34)33-24(22)14-20/h1-14,29-30H,(H,33,34)(H2,31,32,35)/b23-13-
InChIKeyYOESSZZKEJFYRS-QRVIBDJDSA-N
XLogP6.17
TPSA98.05 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.47
LogP ≤ 56.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-3-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea?
The IUPAC name of 1-(3,5-difluorophenyl)-3-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea (CID 59397046) is 1-(3,5-difluorophenyl)-3-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea.
What is the SMILES notation for 1-(3,5-difluorophenyl)-3-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea?
The canonical SMILES for 1-(3,5-difluorophenyl)-3-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea is O=C(Nc1cc(F)cc(F)c1)Nc1cccc(Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)c1.
What is the InChIKey of 1-(3,5-difluorophenyl)-3-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea?
The InChIKey is YOESSZZKEJFYRS-QRVIBDJDSA-N. The full InChI is InChI=1S/C26H19F2N5O2/c27-15-9-16(28)11-21(10-15)32-26(35)31-19-4-1-3-18(12-19)30-20-6-7-22-23(13-17-5-2-8-29-17)25(34)33-24(22)14-20/h1-14,29-30H,(H,33,34)(H2,31,32,35)/b23-13-.
What are the key properties of 1-(3,5-difluorophenyl)-3-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea?
1-(3,5-difluorophenyl)-3-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea has a molecular weight of 471.47 g/mol, XLogP of 6.17, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-3-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea is sourced from PubChem (CID 59397046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).