1-acetyl-6-chloro-3-[chloro-[4-(imidazol-1-ylmethyl)phenyl]methylidene]indol-2-one

C21H15Cl2N3O2 — CID 69061888

IUPAC1-acetyl-6-chloro-3-[chloro-[4-(imidazol-1-ylmethyl)phenyl]methylidene]indol-2-one
SMILESCC(=O)N1C(=O)C(=C(Cl)c2ccc(Cn3ccnc3)cc2)c2ccc(Cl)cc21
InChIInChI=1S/C21H15Cl2N3O2/c1-13(27)26-18-10-16(22)6-7-17(18)19(21(26)28)20(23)15-4-2-14(3-5-15)11-25-9-8-24-12-25/h2-10,12H,11H2,1H3
InChIKeyNSCRNXBWIPTQQM-UHFFFAOYSA-N
MW412.28 g/mol
LogP4.59
Rot. Bonds3

About 1-acetyl-6-chloro-3-[chloro-[4-(imidazol-1-ylmethyl)phenyl]methylidene]indol-2-one

1-acetyl-6-chloro-3-[chloro-[4-(imidazol-1-ylmethyl)phenyl]methylidene]indol-2-one (PubChem CID 69061888) has the molecular formula C21H15Cl2N3O2 and a molecular weight of 412.28 g/mol. Its IUPAC name is 1-acetyl-6-chloro-3-[chloro-[4-(imidazol-1-ylmethyl)phenyl]methylidene]indol-2-one.

Molecular Properties

Compound Name1-acetyl-6-chloro-3-[chloro-[4-(imidazol-1-ylmethyl)phenyl]methylidene]indol-2-one
PubChem CID69061888
Molecular FormulaC21H15Cl2N3O2
Molecular Weight412.28 g/mol
Exact Mass411.05
IUPAC Name1-acetyl-6-chloro-3-[chloro-[4-(imidazol-1-ylmethyl)phenyl]methylidene]indol-2-one
SMILESCC(=O)N1C(=O)C(=C(Cl)c2ccc(Cn3ccnc3)cc2)c2ccc(Cl)cc21
InChIInChI=1S/C21H15Cl2N3O2/c1-13(27)26-18-10-16(22)6-7-17(18)19(21(26)28)20(23)15-4-2-14(3-5-15)11-25-9-8-24-12-25/h2-10,12H,11H2,1H3
InChIKeyNSCRNXBWIPTQQM-UHFFFAOYSA-N
XLogP4.59
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dichlorophenyl)-4-(imidazol-1-ylmethyl)benzamide
CID 38104555
4-(imidazol-1-ylmethyl)benzoate
CID 42555847
(4-hydroxyphenyl)-[4-(imidazol-1-ylmethyl)phenyl]methanone
CID 171357643
(3E)-1-acetyl-3-[chloro(phenyl)methylidene]indol-2-one
CID 15429277
N-(2-benzoyl-4-chlorophenyl)-4-(imidazol-1-ylmethyl)benzamide
CID 38101764
4-(imidazol-1-ylmethyl)-N-propan-2-ylbenzamide
CID 43918416
N-tert-butyl-4-(imidazol-1-ylmethyl)benzamide
CID 43918479
1-[4-(2,4-dichlorophenyl)phenyl]-2-imidazol-1-ylethanone
CID 57320594
N-(3-acetylphenyl)-4-(imidazol-1-ylmethyl)benzamide
CID 43924465
2-[2-chloro-4-(imidazol-1-ylmethyl)phenyl]acetic acid
CID 171617121
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-9-oxofluorene-2-carboxamide
CID 37423564
4-[(E)-(1-acetyl-6-chloro-2-oxoindol-3-ylidene)methyl]benzoic acid
CID 175214791

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-6-chloro-3-[chloro-[4-(imidazol-1-ylmethyl)phenyl]methylidene]indol-2-one?
The IUPAC name of 1-acetyl-6-chloro-3-[chloro-[4-(imidazol-1-ylmethyl)phenyl]methylidene]indol-2-one (CID 69061888) is 1-acetyl-6-chloro-3-[chloro-[4-(imidazol-1-ylmethyl)phenyl]methylidene]indol-2-one.
What is the SMILES notation for 1-acetyl-6-chloro-3-[chloro-[4-(imidazol-1-ylmethyl)phenyl]methylidene]indol-2-one?
The canonical SMILES for 1-acetyl-6-chloro-3-[chloro-[4-(imidazol-1-ylmethyl)phenyl]methylidene]indol-2-one is CC(=O)N1C(=O)C(=C(Cl)c2ccc(Cn3ccnc3)cc2)c2ccc(Cl)cc21.
What is the InChIKey of 1-acetyl-6-chloro-3-[chloro-[4-(imidazol-1-ylmethyl)phenyl]methylidene]indol-2-one?
The InChIKey is NSCRNXBWIPTQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O2/c1-13(27)26-18-10-16(22)6-7-17(18)19(21(26)28)20(23)15-4-2-14(3-5-15)11-25-9-8-24-12-25/h2-10,12H,11H2,1H3.
What are the key properties of 1-acetyl-6-chloro-3-[chloro-[4-(imidazol-1-ylmethyl)phenyl]methylidene]indol-2-one?
1-acetyl-6-chloro-3-[chloro-[4-(imidazol-1-ylmethyl)phenyl]methylidene]indol-2-one has a molecular weight of 412.28 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-6-chloro-3-[chloro-[4-(imidazol-1-ylmethyl)phenyl]methylidene]indol-2-one is sourced from PubChem (CID 69061888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).