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

C26H19F2N5O2 — CID 59397126

IUPAC1-(3,4-difluorophenyl)-3-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
SMILESO=C(Nc1cccc(Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)c1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C26H19F2N5O2/c27-22-9-7-18(13-23(22)28)32-26(35)31-17-4-1-3-16(11-17)30-19-6-8-20-21(12-15-5-2-10-29-15)25(34)33-24(20)14-19/h1-14,29-30H,(H,33,34)(H2,31,32,35)/b21-12-
InChIKeyFOXACRDSSQNANW-MTJSOVHGSA-N
MW471.47 g/mol
LogP6.17
Rot. Bonds5

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

1-(3,4-difluorophenyl)-3-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea (PubChem CID 59397126) has the molecular formula C26H19F2N5O2 and a molecular weight of 471.47 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
PubChem CID59397126
Molecular FormulaC26H19F2N5O2
Molecular Weight471.47 g/mol
Exact Mass471.15
IUPAC Name1-(3,4-difluorophenyl)-3-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
SMILESO=C(Nc1cccc(Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)c1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C26H19F2N5O2/c27-22-9-7-18(13-23(22)28)32-26(35)31-17-4-1-3-16(11-17)30-19-6-8-20-21(12-15-5-2-10-29-15)25(34)33-24(20)14-19/h1-14,29-30H,(H,33,34)(H2,31,32,35)/b21-12-
InChIKeyFOXACRDSSQNANW-MTJSOVHGSA-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-(3,4-difluorophenyl)-3-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea?
The IUPAC name of 1-(3,4-difluorophenyl)-3-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea (CID 59397126) is 1-(3,4-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-(3,4-difluorophenyl)-3-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea is O=C(Nc1cccc(Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)c1)Nc1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea?
The InChIKey is FOXACRDSSQNANW-MTJSOVHGSA-N. The full InChI is InChI=1S/C26H19F2N5O2/c27-22-9-7-18(13-23(22)28)32-26(35)31-17-4-1-3-16(11-17)30-19-6-8-20-21(12-15-5-2-10-29-15)25(34)33-24(20)14-19/h1-14,29-30H,(H,33,34)(H2,31,32,35)/b21-12-.
What are the key properties of 1-(3,4-difluorophenyl)-3-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea?
1-(3,4-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-(3,4-difluorophenyl)-3-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea is sourced from PubChem (CID 59397126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).