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

C26H20FN5O2 — CID 59397051

IUPAC1-(3-fluorophenyl)-3-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
SMILESO=C(Nc1cccc(F)c1)Nc1cccc(Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)c1
InChIInChI=1S/C26H20FN5O2/c27-16-4-1-5-18(12-16)30-26(34)31-20-7-2-6-19(13-20)29-21-9-10-22-23(14-17-8-3-11-28-17)25(33)32-24(22)15-21/h1-15,28-29H,(H,32,33)(H2,30,31,34)/b23-14-
InChIKeyTWPXFLQNKCYGOI-UCQKPKSFSA-N
MW453.48 g/mol
LogP6.03
Rot. Bonds5

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

1-(3-fluorophenyl)-3-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea (PubChem CID 59397051) has the molecular formula C26H20FN5O2 and a molecular weight of 453.48 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
PubChem CID59397051
Molecular FormulaC26H20FN5O2
Molecular Weight453.48 g/mol
Exact Mass453.16
IUPAC Name1-(3-fluorophenyl)-3-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
SMILESO=C(Nc1cccc(F)c1)Nc1cccc(Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)c1
InChIInChI=1S/C26H20FN5O2/c27-16-4-1-5-18(12-16)30-26(34)31-20-7-2-6-19(13-20)29-21-9-10-22-23(14-17-8-3-11-28-17)25(33)32-24(22)15-21/h1-15,28-29H,(H,32,33)(H2,30,31,34)/b23-14-
InChIKeyTWPXFLQNKCYGOI-UCQKPKSFSA-N
XLogP6.03
TPSA98.05 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.48
LogP ≤ 56.03
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-fluorophenyl)-3-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea (CID 59397051) is 1-(3-fluorophenyl)-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-fluorophenyl)-3-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea is O=C(Nc1cccc(F)c1)Nc1cccc(Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)c1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea?
The InChIKey is TWPXFLQNKCYGOI-UCQKPKSFSA-N. The full InChI is InChI=1S/C26H20FN5O2/c27-16-4-1-5-18(12-16)30-26(34)31-20-7-2-6-19(13-20)29-21-9-10-22-23(14-17-8-3-11-28-17)25(33)32-24(22)15-21/h1-15,28-29H,(H,32,33)(H2,30,31,34)/b23-14-.
What are the key properties of 1-(3-fluorophenyl)-3-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea?
1-(3-fluorophenyl)-3-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea has a molecular weight of 453.48 g/mol, XLogP of 6.03, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea is sourced from PubChem (CID 59397051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).