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

C27H22ClN5O2 — CID 24962718

IUPAC1-(4-chlorophenyl)-3-[4-methyl-3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1Nc1ccc2c(c1)NC(=O)/C2=C/c1ccc[nH]1
InChIInChI=1S/C27H22ClN5O2/c1-16-4-7-21(32-27(35)31-18-8-5-17(28)6-9-18)14-24(16)30-20-10-11-22-23(13-19-3-2-12-29-19)26(34)33-25(22)15-20/h2-15,29-30H,1H3,(H,33,34)(H2,31,32,35)/b23-13+
InChIKeyBHSPEKNCOFPKLT-YDZHTSKRSA-N
MW483.96 g/mol
LogP6.86
Rot. Bonds5

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

1-(4-chlorophenyl)-3-[4-methyl-3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea (PubChem CID 24962718) has the molecular formula C27H22ClN5O2 and a molecular weight of 483.96 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-methyl-3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[4-methyl-3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
PubChem CID24962718
Molecular FormulaC27H22ClN5O2
Molecular Weight483.96 g/mol
Exact Mass483.15
IUPAC Name1-(4-chlorophenyl)-3-[4-methyl-3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1Nc1ccc2c(c1)NC(=O)/C2=C/c1ccc[nH]1
InChIInChI=1S/C27H22ClN5O2/c1-16-4-7-21(32-27(35)31-18-8-5-17(28)6-9-18)14-24(16)30-20-10-11-22-23(13-19-3-2-12-29-19)26(34)33-25(22)15-20/h2-15,29-30H,1H3,(H,33,34)(H2,31,32,35)/b23-13+
InChIKeyBHSPEKNCOFPKLT-YDZHTSKRSA-N
XLogP6.86
TPSA98.05 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.96
LogP ≤ 56.86
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

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-(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-(2,5-difluorophenyl)-3-[4-methyl-3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
CID 24957212
[4-methyl-3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
CID 154512244
1-(3-ethylphenyl)-3-[4-methyl-3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
CID 68709682
1-(3-chloro-4-fluorophenyl)-3-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
CID 68706304
1-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-phenylurea
CID 68704684
1-[3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(2,3,4-trifluorophenyl)urea
CID 24962357
1-[2-fluoro-5-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 68706340
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[4-methyl-3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[4-methyl-3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea (CID 24962718) is 1-(4-chlorophenyl)-3-[4-methyl-3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[4-methyl-3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[4-methyl-3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea is Cc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1Nc1ccc2c(c1)NC(=O)/C2=C/c1ccc[nH]1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[4-methyl-3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea?
The InChIKey is BHSPEKNCOFPKLT-YDZHTSKRSA-N. The full InChI is InChI=1S/C27H22ClN5O2/c1-16-4-7-21(32-27(35)31-18-8-5-17(28)6-9-18)14-24(16)30-20-10-11-22-23(13-19-3-2-12-29-19)26(34)33-25(22)15-20/h2-15,29-30H,1H3,(H,33,34)(H2,31,32,35)/b23-13+.
What are the key properties of 1-(4-chlorophenyl)-3-[4-methyl-3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea?
1-(4-chlorophenyl)-3-[4-methyl-3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea has a molecular weight of 483.96 g/mol, XLogP of 6.86, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[4-methyl-3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea is sourced from PubChem (CID 24962718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).