1-[4-[(5-chloro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-methoxyphenyl)urea

C22H17ClN4O3 — CID 137091074

IUPAC1-[4-[(5-chloro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)Nc4ccc(Cl)cc43)cc2)cc1
InChIInChI=1S/C22H17ClN4O3/c1-30-17-9-7-16(8-10-17)26-22(29)25-15-5-3-14(4-6-15)24-20-18-12-13(23)2-11-19(18)27-21(20)28/h2-12H,1H3,(H,24,27,28)(H2,25,26,29)
InChIKeyDXVHRJDFJUPQOQ-UHFFFAOYSA-N
MW420.86 g/mol
LogP5.07
Rot. Bonds4

About 1-[4-[(5-chloro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-methoxyphenyl)urea

1-[4-[(5-chloro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-methoxyphenyl)urea (PubChem CID 137091074) has the molecular formula C22H17ClN4O3 and a molecular weight of 420.86 g/mol. Its IUPAC name is 1-[4-[(5-chloro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-[(5-chloro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-methoxyphenyl)urea
PubChem CID137091074
Molecular FormulaC22H17ClN4O3
Molecular Weight420.86 g/mol
Exact Mass420.10
IUPAC Name1-[4-[(5-chloro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)Nc4ccc(Cl)cc43)cc2)cc1
InChIInChI=1S/C22H17ClN4O3/c1-30-17-9-7-16(8-10-17)26-22(29)25-15-5-3-14(4-6-15)24-20-18-12-13(23)2-11-19(18)27-21(20)28/h2-12H,1H3,(H,24,27,28)(H2,25,26,29)
InChIKeyDXVHRJDFJUPQOQ-UHFFFAOYSA-N
XLogP5.07
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.86
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-chloro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[4-[(5-chloro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-methoxyphenyl)urea (CID 137091074) is 1-[4-[(5-chloro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[4-[(5-chloro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[4-[(5-chloro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)Nc4ccc(Cl)cc43)cc2)cc1.
What is the InChIKey of 1-[4-[(5-chloro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-methoxyphenyl)urea?
The InChIKey is DXVHRJDFJUPQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O3/c1-30-17-9-7-16(8-10-17)26-22(29)25-15-5-3-14(4-6-15)24-20-18-12-13(23)2-11-19(18)27-21(20)28/h2-12H,1H3,(H,24,27,28)(H2,25,26,29).
What are the key properties of 1-[4-[(5-chloro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-methoxyphenyl)urea?
1-[4-[(5-chloro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-methoxyphenyl)urea has a molecular weight of 420.86 g/mol, XLogP of 5.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-chloro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 137091074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).