3-[(E)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]prop-2-enoyl]chromen-2-one

C27H18ClNO3 — CID 155490725

IUPAC3-[(E)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]prop-2-enoyl]chromen-2-one
SMILESO=C(/C=C/c1cn(Cc2cccc(Cl)c2)c2ccccc12)c1cc2ccccc2oc1=O
InChIInChI=1S/C27H18ClNO3/c28-21-8-5-6-18(14-21)16-29-17-20(22-9-2-3-10-24(22)29)12-13-25(30)23-15-19-7-1-4-11-26(19)32-27(23)31/h1-15,17H,16H2/b13-12+
InChIKeyADSKXMPJWYVOKF-OUKQBFOZSA-N
MW439.90 g/mol
LogP6.35
Rot. Bonds5

About 3-[(E)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]prop-2-enoyl]chromen-2-one

3-[(E)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]prop-2-enoyl]chromen-2-one (PubChem CID 155490725) has the molecular formula C27H18ClNO3 and a molecular weight of 439.90 g/mol. Its IUPAC name is 3-[(E)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]prop-2-enoyl]chromen-2-one.

Molecular Properties

Compound Name3-[(E)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]prop-2-enoyl]chromen-2-one
PubChem CID155490725
Molecular FormulaC27H18ClNO3
Molecular Weight439.90 g/mol
Exact Mass439.10
IUPAC Name3-[(E)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]prop-2-enoyl]chromen-2-one
SMILESO=C(/C=C/c1cn(Cc2cccc(Cl)c2)c2ccccc12)c1cc2ccccc2oc1=O
InChIInChI=1S/C27H18ClNO3/c28-21-8-5-6-18(14-21)16-29-17-20(22-9-2-3-10-24(22)29)12-13-25(30)23-15-19-7-1-4-11-26(19)32-27(23)31/h1-15,17H,16H2/b13-12+
InChIKeyADSKXMPJWYVOKF-OUKQBFOZSA-N
XLogP6.35
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.90
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]prop-2-enoyl]chromen-2-one
CID 155490738
3-[(E)-3-(1-butylindol-3-yl)prop-2-enoyl]chromen-2-one
CID 172653630
3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 8642896
3-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]chromen-2-one
CID 177419808
3-[(E)-3-(1,3-dimethylpyrazol-4-yl)prop-2-enoyl]chromen-2-one
CID 53491221
4-(1-benzylindol-3-yl)but-3-en-2-one
CID 2775547
N-[(3-chlorophenyl)methyl]-N-methyl-2-oxochromene-3-carboxamide
CID 18112537
3-[(E)-3-[2-(dimethylamino)phenyl]prop-2-enoyl]chromen-2-one
CID 22365756
3-[(E)-3-(4-chloroanilino)prop-2-enoyl]chromen-2-one
CID 175672888
(5Z)-3-benzyl-2-benzylimino-5-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 21209512
(E)-3-[1-(ethoxymethyl)indol-3-yl]-1-pyren-1-ylprop-2-en-1-one
CID 10693889
(E)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 17349261

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]prop-2-enoyl]chromen-2-one?
The IUPAC name of 3-[(E)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]prop-2-enoyl]chromen-2-one (CID 155490725) is 3-[(E)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]prop-2-enoyl]chromen-2-one.
What is the SMILES notation for 3-[(E)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]prop-2-enoyl]chromen-2-one?
The canonical SMILES for 3-[(E)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]prop-2-enoyl]chromen-2-one is O=C(/C=C/c1cn(Cc2cccc(Cl)c2)c2ccccc12)c1cc2ccccc2oc1=O.
What is the InChIKey of 3-[(E)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]prop-2-enoyl]chromen-2-one?
The InChIKey is ADSKXMPJWYVOKF-OUKQBFOZSA-N. The full InChI is InChI=1S/C27H18ClNO3/c28-21-8-5-6-18(14-21)16-29-17-20(22-9-2-3-10-24(22)29)12-13-25(30)23-15-19-7-1-4-11-26(19)32-27(23)31/h1-15,17H,16H2/b13-12+.
What are the key properties of 3-[(E)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]prop-2-enoyl]chromen-2-one?
3-[(E)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]prop-2-enoyl]chromen-2-one has a molecular weight of 439.90 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]prop-2-enoyl]chromen-2-one is sourced from PubChem (CID 155490725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).