3-[3-(4-chlorophenyl)-5-methyl-1H-indol-2-yl]-4-hydroxychromen-2-one

C24H16ClNO3 — CID 122394241

IUPAC3-[3-(4-chlorophenyl)-5-methyl-1H-indol-2-yl]-4-hydroxychromen-2-one
SMILESCc1ccc2[nH]c(-c3c(O)c4ccccc4oc3=O)c(-c3ccc(Cl)cc3)c2c1
InChIInChI=1S/C24H16ClNO3/c1-13-6-11-18-17(12-13)20(14-7-9-15(25)10-8-14)22(26-18)21-23(27)16-4-2-3-5-19(16)29-24(21)28/h2-12,26-27H,1H3
InChIKeyLPZIUVXWAQJHFV-UHFFFAOYSA-N
MW401.85 g/mol
LogP6.28
Rot. Bonds2

About 3-[3-(4-chlorophenyl)-5-methyl-1H-indol-2-yl]-4-hydroxychromen-2-one

3-[3-(4-chlorophenyl)-5-methyl-1H-indol-2-yl]-4-hydroxychromen-2-one (PubChem CID 122394241) has the molecular formula C24H16ClNO3 and a molecular weight of 401.85 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)-5-methyl-1H-indol-2-yl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)-5-methyl-1H-indol-2-yl]-4-hydroxychromen-2-one
PubChem CID122394241
Molecular FormulaC24H16ClNO3
Molecular Weight401.85 g/mol
Exact Mass401.08
IUPAC Name3-[3-(4-chlorophenyl)-5-methyl-1H-indol-2-yl]-4-hydroxychromen-2-one
SMILESCc1ccc2[nH]c(-c3c(O)c4ccccc4oc3=O)c(-c3ccc(Cl)cc3)c2c1
InChIInChI=1S/C24H16ClNO3/c1-13-6-11-18-17(12-13)20(14-7-9-15(25)10-8-14)22(26-18)21-23(27)16-4-2-3-5-19(16)29-24(21)28/h2-12,26-27H,1H3
InChIKeyLPZIUVXWAQJHFV-UHFFFAOYSA-N
XLogP6.28
TPSA66.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.85
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethylphenyl)-4-hydroxychromen-2-one
CID 54676463
5-chloro-N'-(6-methyl-2-oxochromene-3-carbonyl)-3-phenyl-1H-indole-2-carbohydrazide
CID 10719211
ethyl 4-(4-hydroxy-2-oxochromen-3-yl)-2,5-diphenyl-1H-pyrrole-3-carboxylate
CID 146163882
3-(2-amino-6-phenylpyrimidin-4-yl)-4-hydroxy-6-methylchromen-2-one
CID 135479945
3-(4-chlorophenyl)sulfonyl-4-hydroxychromen-2-one
CID 100945200
4-hydroxy-3-methylchromen-2-one
CID 54687016
9-chloro-2-methylbenzo[c]chromen-6-one
CID 10490538
4-(4-chlorophenyl)-8-methyl-2-oxo-11H-pyrano[2,3-a]carbazole-3-carbonitrile
CID 57384746
6-methyl-9H-carbazole-1,4-dione
CID 53244095
5-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-2-methyl-4-(4-methylphenyl)-1,3-oxazole
CID 56651536
3-[2-chloro-5-(4-chlorophenyl)phenyl]-4-hydroxy-1H-quinolin-2-one
CID 142207951
4-hydroxy-3-[(4-methylphenyl)methyl]chromen-2-one
CID 76852674

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)-5-methyl-1H-indol-2-yl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[3-(4-chlorophenyl)-5-methyl-1H-indol-2-yl]-4-hydroxychromen-2-one (CID 122394241) is 3-[3-(4-chlorophenyl)-5-methyl-1H-indol-2-yl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[3-(4-chlorophenyl)-5-methyl-1H-indol-2-yl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[3-(4-chlorophenyl)-5-methyl-1H-indol-2-yl]-4-hydroxychromen-2-one is Cc1ccc2[nH]c(-c3c(O)c4ccccc4oc3=O)c(-c3ccc(Cl)cc3)c2c1.
What is the InChIKey of 3-[3-(4-chlorophenyl)-5-methyl-1H-indol-2-yl]-4-hydroxychromen-2-one?
The InChIKey is LPZIUVXWAQJHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClNO3/c1-13-6-11-18-17(12-13)20(14-7-9-15(25)10-8-14)22(26-18)21-23(27)16-4-2-3-5-19(16)29-24(21)28/h2-12,26-27H,1H3.
What are the key properties of 3-[3-(4-chlorophenyl)-5-methyl-1H-indol-2-yl]-4-hydroxychromen-2-one?
3-[3-(4-chlorophenyl)-5-methyl-1H-indol-2-yl]-4-hydroxychromen-2-one has a molecular weight of 401.85 g/mol, XLogP of 6.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)-5-methyl-1H-indol-2-yl]-4-hydroxychromen-2-one is sourced from PubChem (CID 122394241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).