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

C28H21NO4 — CID 155490738

IUPAC3-[(E)-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]prop-2-enoyl]chromen-2-one
SMILESCOc1cccc(Cn2cc(/C=C/C(=O)c3cc4ccccc4oc3=O)c3ccccc32)c1
InChIInChI=1S/C28H21NO4/c1-32-22-9-6-7-19(15-22)17-29-18-21(23-10-3-4-11-25(23)29)13-14-26(30)24-16-20-8-2-5-12-27(20)33-28(24)31/h2-16,18H,17H2,1H3/b14-13+
InChIKeyYYACHFKDXIXEMX-BUHFOSPRSA-N
MW435.48 g/mol
LogP5.70
Rot. Bonds6

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

3-[(E)-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]prop-2-enoyl]chromen-2-one (PubChem CID 155490738) has the molecular formula C28H21NO4 and a molecular weight of 435.48 g/mol. Its IUPAC name is 3-[(E)-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]prop-2-enoyl]chromen-2-one.

Molecular Properties

Compound Name3-[(E)-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]prop-2-enoyl]chromen-2-one
PubChem CID155490738
Molecular FormulaC28H21NO4
Molecular Weight435.48 g/mol
Exact Mass435.15
IUPAC Name3-[(E)-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]prop-2-enoyl]chromen-2-one
SMILESCOc1cccc(Cn2cc(/C=C/C(=O)c3cc4ccccc4oc3=O)c3ccccc32)c1
InChIInChI=1S/C28H21NO4/c1-32-22-9-6-7-19(15-22)17-29-18-21(23-10-3-4-11-25(23)29)13-14-26(30)24-16-20-8-2-5-12-27(20)33-28(24)31/h2-16,18H,17H2,1H3/b14-13+
InChIKeyYYACHFKDXIXEMX-BUHFOSPRSA-N
XLogP5.70
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.48
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chlorophenyl)methyl]indol-3-yl]prop-2-enoyl]chromen-2-one
CID 155490725
3-[(E)-3-(1-butylindol-3-yl)prop-2-enoyl]chromen-2-one
CID 172653630
2-[1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid
CID 43825861
3-[(E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one
CID 53491228
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
3-[(E)-3-[2-(dimethylamino)phenyl]prop-2-enoyl]chromen-2-one
CID 22365756
3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 3936192
4-(1-benzylindol-3-yl)but-3-en-2-one
CID 2775547
3-[(E)-3-[3-(3-methylbutoxy)phenyl]prop-2-enoyl]chromen-2-one
CID 135391714
N-[(3-methoxyphenyl)methyl]-4-[1-[(3-methylphenyl)methyl]indol-3-yl]butanamide
CID 164781427
(2S)-2-amino-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid
CID 91073519

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]prop-2-enoyl]chromen-2-one?
The IUPAC name of 3-[(E)-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]prop-2-enoyl]chromen-2-one (CID 155490738) is 3-[(E)-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]prop-2-enoyl]chromen-2-one.
What is the SMILES notation for 3-[(E)-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]prop-2-enoyl]chromen-2-one?
The canonical SMILES for 3-[(E)-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]prop-2-enoyl]chromen-2-one is COc1cccc(Cn2cc(/C=C/C(=O)c3cc4ccccc4oc3=O)c3ccccc32)c1.
What is the InChIKey of 3-[(E)-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]prop-2-enoyl]chromen-2-one?
The InChIKey is YYACHFKDXIXEMX-BUHFOSPRSA-N. The full InChI is InChI=1S/C28H21NO4/c1-32-22-9-6-7-19(15-22)17-29-18-21(23-10-3-4-11-25(23)29)13-14-26(30)24-16-20-8-2-5-12-27(20)33-28(24)31/h2-16,18H,17H2,1H3/b14-13+.
What are the key properties of 3-[(E)-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]prop-2-enoyl]chromen-2-one?
3-[(E)-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]prop-2-enoyl]chromen-2-one has a molecular weight of 435.48 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]prop-2-enoyl]chromen-2-one is sourced from PubChem (CID 155490738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).