(Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-methoxyphenyl)prop-2-en-1-one

C25H20ClNO3 — CID 23552897

IUPAC(Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccccc1C(=O)/C=C(\O)c1cn(Cc2ccccc2)c2ccc(Cl)cc12
InChIInChI=1S/C25H20ClNO3/c1-30-25-10-6-5-9-19(25)23(28)14-24(29)21-16-27(15-17-7-3-2-4-8-17)22-12-11-18(26)13-20(21)22/h2-14,16,29H,15H2,1H3/b24-14-
InChIKeyVODDSWQRYGXCRD-OYKKKHCWSA-N
MW417.89 g/mol
LogP6.13
Rot. Bonds6

About (Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-methoxyphenyl)prop-2-en-1-one

(Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-methoxyphenyl)prop-2-en-1-one (PubChem CID 23552897) has the molecular formula C25H20ClNO3 and a molecular weight of 417.89 g/mol. Its IUPAC name is (Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-methoxyphenyl)prop-2-en-1-one
PubChem CID23552897
Molecular FormulaC25H20ClNO3
Molecular Weight417.89 g/mol
Exact Mass417.11
IUPAC Name(Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccccc1C(=O)/C=C(\O)c1cn(Cc2ccccc2)c2ccc(Cl)cc12
InChIInChI=1S/C25H20ClNO3/c1-30-25-10-6-5-9-19(25)23(28)14-24(29)21-16-27(15-17-7-3-2-4-8-17)22-12-11-18(26)13-20(21)22/h2-14,16,29H,15H2,1H3/b24-14-
InChIKeyVODDSWQRYGXCRD-OYKKKHCWSA-N
XLogP6.13
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.89
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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SR-18
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RCS-2-butyl
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(2-Methoxyphenyl)(1-pentyl-1H-indole-3-yl)methanone
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4-((1-benzhydryl-6-chloro-1H-indol-3-yl)methyl)-3-methoxybenzoic acid
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Cdiba
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2-[3-[4-[1-[(3-Chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]propoxy]benzamide
CID 71151889
Benzamide, N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-
CID 71449489
1-[3-(4-chlorophenoxy)propyl]-1H-indole-3-carbaldehyde
CID 2219737
{1-[2-(4-chlorophenoxy)ethyl]-1H-indol-3-yl}(cyclohexyl)methanone
CID 3463361
4-(1-Benzhydryl-5-chloro-1H-indol-3-ylmethyl)-3-methoxy-benzoic acid
CID 44359651

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-methoxyphenyl)prop-2-en-1-one (CID 23552897) is (Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-methoxyphenyl)prop-2-en-1-one is COc1ccccc1C(=O)/C=C(\O)c1cn(Cc2ccccc2)c2ccc(Cl)cc12.
What is the InChIKey of (Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-methoxyphenyl)prop-2-en-1-one?
The InChIKey is VODDSWQRYGXCRD-OYKKKHCWSA-N. The full InChI is InChI=1S/C25H20ClNO3/c1-30-25-10-6-5-9-19(25)23(28)14-24(29)21-16-27(15-17-7-3-2-4-8-17)22-12-11-18(26)13-20(21)22/h2-14,16,29H,15H2,1H3/b24-14-.
What are the key properties of (Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-methoxyphenyl)prop-2-en-1-one?
(Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-methoxyphenyl)prop-2-en-1-one has a molecular weight of 417.89 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 23552897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).