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

C21H19N5O2 — CID 154512244

IUPAC[4-methyl-3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
SMILESCc1ccc(NC(N)=O)cc1Nc1ccc2c(c1)NC(=O)C2=Cc1ccc[nH]1
InChIInChI=1S/C21H19N5O2/c1-12-4-5-15(25-21(22)28)10-18(12)24-14-6-7-16-17(9-13-3-2-8-23-13)20(27)26-19(16)11-14/h2-11,23-24H,1H3,(H,26,27)(H3,22,25,28)
InChIKeyGNPBFGYAEXESQN-UHFFFAOYSA-N
MW373.42 g/mol
LogP4.05
Rot. Bonds4

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

[4-methyl-3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea (PubChem CID 154512244) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is [4-methyl-3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea.

Molecular Properties

Compound Name[4-methyl-3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
PubChem CID154512244
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name[4-methyl-3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
SMILESCc1ccc(NC(N)=O)cc1Nc1ccc2c(c1)NC(=O)C2=Cc1ccc[nH]1
InChIInChI=1S/C21H19N5O2/c1-12-4-5-15(25-21(22)28)10-18(12)24-14-6-7-16-17(9-13-3-2-8-23-13)20(27)26-19(16)11-14/h2-11,23-24H,1H3,(H,26,27)(H3,22,25,28)
InChIKeyGNPBFGYAEXESQN-UHFFFAOYSA-N
XLogP4.05
TPSA112.04 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 54.05
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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Related Compounds

[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]urea
CID 141140540
1-(4-chlorophenyl)-3-[4-methyl-3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
CID 24962718
1-(3,4-difluorophenyl)-3-[4-methyl-3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
CID 24957586
1-(3-ethylphenyl)-3-[4-methyl-3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
CID 68709682
1-(2,5-dichlorophenyl)-3-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
CID 59397123
1-(2,5-dichlorophenyl)-3-[4-methyl-3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
CID 24959795
1-(2,5-difluorophenyl)-3-[4-methyl-3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
CID 24957212
N-[4-methyl-3-[[(3Z)-3-[(4-methyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]acetamide
CID 143694320
1-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-phenylurea
CID 68704684
N-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoylamino]phenyl]-3-(trifluoromethyl)benzamide
CID 11541195
1-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(3,4,5-trifluorophenyl)urea
CID 59397078
1-[2-fluoro-5-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 68710385

Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea?
The IUPAC name of [4-methyl-3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea (CID 154512244) is [4-methyl-3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea.
What is the SMILES notation for [4-methyl-3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea?
The canonical SMILES for [4-methyl-3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea is Cc1ccc(NC(N)=O)cc1Nc1ccc2c(c1)NC(=O)C2=Cc1ccc[nH]1.
What is the InChIKey of [4-methyl-3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea?
The InChIKey is GNPBFGYAEXESQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-12-4-5-15(25-21(22)28)10-18(12)24-14-6-7-16-17(9-13-3-2-8-23-13)20(27)26-19(16)11-14/h2-11,23-24H,1H3,(H,26,27)(H3,22,25,28).
What are the key properties of [4-methyl-3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea?
[4-methyl-3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea has a molecular weight of 373.42 g/mol, XLogP of 4.05, 4 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea is sourced from PubChem (CID 154512244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).