4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxybut-3-en-2-one

C19H16ClNO2 — CID 74062179

IUPAC4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxybut-3-en-2-one
SMILESCC(=O)C=C(O)c1cn(Cc2ccccc2)c2ccc(Cl)cc12
InChIInChI=1S/C19H16ClNO2/c1-13(22)9-19(23)17-12-21(11-14-5-3-2-4-6-14)18-8-7-15(20)10-16(17)18/h2-10,12,23H,11H2,1H3
InChIKeyVQPRJVAZDCMRDC-UHFFFAOYSA-N
MW325.80 g/mol
LogP4.83
Rot. Bonds4

About 4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxybut-3-en-2-one

4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxybut-3-en-2-one (PubChem CID 74062179) has the molecular formula C19H16ClNO2 and a molecular weight of 325.80 g/mol. Its IUPAC name is 4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxybut-3-en-2-one
PubChem CID74062179
Molecular FormulaC19H16ClNO2
Molecular Weight325.80 g/mol
Exact Mass325.09
IUPAC Name4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxybut-3-en-2-one
SMILESCC(=O)C=C(O)c1cn(Cc2ccccc2)c2ccc(Cl)cc12
InChIInChI=1S/C19H16ClNO2/c1-13(22)9-19(23)17-12-21(11-14-5-3-2-4-6-14)18-8-7-15(20)10-16(17)18/h2-10,12,23H,11H2,1H3
InChIKeyVQPRJVAZDCMRDC-UHFFFAOYSA-N
XLogP4.83
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-5-chloroindole-3-carboxylic acid
CID 10565097
(Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2H-triazol-4-yl)prop-2-en-1-one
CID 59977476
3-acetyl-1-benzylindole-5-carboxamide
CID 22382729
ethyl (E)-4-(1-benzylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate
CID 20846074
methyl 4-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]-4-hydroxy-2-oxobut-3-enoate
CID 74062198
4-(1-benzylindol-3-yl)but-3-en-2-one
CID 2775547
5-chloro-1-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]indole-3-carboxamide
CID 10620409
(Z)-4-[1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 11695776
1-(1-benzyl-5-chloro-2-methylindol-3-yl)ethanone
CID 23552892
1-benzyl-N-methyl-N-phenylindole-3-carboxamide
CID 26719094
(Z)-4-[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 86302459
2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetyl chloride
CID 10980477

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxybut-3-en-2-one?
The IUPAC name of 4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxybut-3-en-2-one (CID 74062179) is 4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxybut-3-en-2-one.
What is the SMILES notation for 4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxybut-3-en-2-one?
The canonical SMILES for 4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxybut-3-en-2-one is CC(=O)C=C(O)c1cn(Cc2ccccc2)c2ccc(Cl)cc12.
What is the InChIKey of 4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxybut-3-en-2-one?
The InChIKey is VQPRJVAZDCMRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO2/c1-13(22)9-19(23)17-12-21(11-14-5-3-2-4-6-14)18-8-7-15(20)10-16(17)18/h2-10,12,23H,11H2,1H3.
What are the key properties of 4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxybut-3-en-2-one?
4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxybut-3-en-2-one has a molecular weight of 325.80 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxybut-3-en-2-one is sourced from PubChem (CID 74062179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).