2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1-methylimidazole-4-carbaldehyde

C21H16ClN3O2 — CID 20730296

IUPAC2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1-methylimidazole-4-carbaldehyde
SMILESCn1cc(C=O)nc1C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C21H16ClN3O2/c1-24-11-16(13-26)23-21(24)20(27)18-12-25(19-5-3-2-4-17(18)19)10-14-6-8-15(22)9-7-14/h2-9,11-13H,10H2,1H3
InChIKeyMBFMLDFYUNMRRH-UHFFFAOYSA-N
MW377.83 g/mol
LogP4.12
Rot. Bonds5

About 2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1-methylimidazole-4-carbaldehyde

2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1-methylimidazole-4-carbaldehyde (PubChem CID 20730296) has the molecular formula C21H16ClN3O2 and a molecular weight of 377.83 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1-methylimidazole-4-carbaldehyde.

Molecular Properties

Compound Name2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1-methylimidazole-4-carbaldehyde
PubChem CID20730296
Molecular FormulaC21H16ClN3O2
Molecular Weight377.83 g/mol
Exact Mass377.09
IUPAC Name2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1-methylimidazole-4-carbaldehyde
SMILESCn1cc(C=O)nc1C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C21H16ClN3O2/c1-24-11-16(13-26)23-21(24)20(27)18-12-25(19-5-3-2-4-17(18)19)10-14-6-8-15(22)9-7-14/h2-9,11-13H,10H2,1H3
InChIKeyMBFMLDFYUNMRRH-UHFFFAOYSA-N
XLogP4.12
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetyl chloride
CID 10980477
[1-[(4-chlorophenyl)methyl]indol-3-yl]-(furan-2-yl)methanone
CID 955150
1-[(4-chlorophenyl)methyl]indole-3-carbaldehyde
CID 872445
2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N,N-diethyl-2-oxoacetamide
CID 5302284
1-[(4-chlorophenyl)methyl]-N-[(E)-(4-chlorophenyl)methylideneamino]indole-3-carboxamide
CID 156653432
1-[(4-chlorophenyl)methyl]-N-[(E)-2-methylpropylideneamino]indole-3-carboxamide
CID 156653428
1-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]butan-1-one
CID 3579948
2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(4-methoxyphenyl)-2-oxoacetamide
CID 5147141
[1-[(4-fluorophenyl)methyl]indol-3-yl]-phenylmethanone
CID 963177
[2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1H-imidazol-5-yl]-pyridin-2-ylmethanone
CID 20730291
N-(2-chlorophenyl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetamide
CID 5303659
2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1H-imidazole-5-carboxamide
CID 20730297

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1-methylimidazole-4-carbaldehyde?
The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1-methylimidazole-4-carbaldehyde (CID 20730296) is 2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1-methylimidazole-4-carbaldehyde.
What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1-methylimidazole-4-carbaldehyde?
The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1-methylimidazole-4-carbaldehyde is Cn1cc(C=O)nc1C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12.
What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1-methylimidazole-4-carbaldehyde?
The InChIKey is MBFMLDFYUNMRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2/c1-24-11-16(13-26)23-21(24)20(27)18-12-25(19-5-3-2-4-17(18)19)10-14-6-8-15(22)9-7-14/h2-9,11-13H,10H2,1H3.
What are the key properties of 2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1-methylimidazole-4-carbaldehyde?
2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1-methylimidazole-4-carbaldehyde has a molecular weight of 377.83 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1-methylimidazole-4-carbaldehyde is sourced from PubChem (CID 20730296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).