1-(2,5-difluorophenyl)-3-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea

C27H21F2N5O2 — CID 59397097

IUPAC1-(2,5-difluorophenyl)-3-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2cc(F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIInChI=1S/C27H21F2N5O2/c1-15-4-6-19(32-27(36)34-25-11-16(28)5-9-22(25)29)13-23(15)31-18-7-8-20-21(12-17-3-2-10-30-17)26(35)33-24(20)14-18/h2-14,30-31H,1H3,(H,33,35)(H2,32,34,36)/b21-12-
InChIKeyVROKRINSCMELCR-MTJSOVHGSA-N
MW485.49 g/mol
LogP6.48
Rot. Bonds5

About 1-(2,5-difluorophenyl)-3-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea

1-(2,5-difluorophenyl)-3-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea (PubChem CID 59397097) has the molecular formula C27H21F2N5O2 and a molecular weight of 485.49 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-3-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
PubChem CID59397097
Molecular FormulaC27H21F2N5O2
Molecular Weight485.49 g/mol
Exact Mass485.17
IUPAC Name1-(2,5-difluorophenyl)-3-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2cc(F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIInChI=1S/C27H21F2N5O2/c1-15-4-6-19(32-27(36)34-25-11-16(28)5-9-22(25)29)13-23(15)31-18-7-8-20-21(12-17-3-2-10-30-17)26(35)33-24(20)14-18/h2-14,30-31H,1H3,(H,33,35)(H2,32,34,36)/b21-12-
InChIKeyVROKRINSCMELCR-MTJSOVHGSA-N
XLogP6.48
TPSA98.05 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.49
LogP ≤ 56.48
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-(2,5-difluorophenyl)-3-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea?
The IUPAC name of 1-(2,5-difluorophenyl)-3-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea (CID 59397097) is 1-(2,5-difluorophenyl)-3-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea.
What is the SMILES notation for 1-(2,5-difluorophenyl)-3-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea?
The canonical SMILES for 1-(2,5-difluorophenyl)-3-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea is Cc1ccc(NC(=O)Nc2cc(F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1.
What is the InChIKey of 1-(2,5-difluorophenyl)-3-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea?
The InChIKey is VROKRINSCMELCR-MTJSOVHGSA-N. The full InChI is InChI=1S/C27H21F2N5O2/c1-15-4-6-19(32-27(36)34-25-11-16(28)5-9-22(25)29)13-23(15)31-18-7-8-20-21(12-17-3-2-10-30-17)26(35)33-24(20)14-18/h2-14,30-31H,1H3,(H,33,35)(H2,32,34,36)/b21-12-.
What are the key properties of 1-(2,5-difluorophenyl)-3-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea?
1-(2,5-difluorophenyl)-3-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea has a molecular weight of 485.49 g/mol, XLogP of 6.48, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-3-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea is sourced from PubChem (CID 59397097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).