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

C24H16ClNO3 — CID 102490093

IUPAC3-[(4-chlorophenyl)-(1H-indol-3-yl)methyl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C(c1ccc(Cl)cc1)c1c[nH]c2ccccc12
InChIInChI=1S/C24H16ClNO3/c25-15-11-9-14(10-12-15)21(18-13-26-19-7-3-1-5-16(18)19)22-23(27)17-6-2-4-8-20(17)29-24(22)28/h1-13,21,26-27H
InChIKeyQUROBKULSCWEFC-UHFFFAOYSA-N
MW401.85 g/mol
LogP5.81
Rot. Bonds3

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

3-[(4-chlorophenyl)-(1H-indol-3-yl)methyl]-4-hydroxychromen-2-one (PubChem CID 102490093) has the molecular formula C24H16ClNO3 and a molecular weight of 401.85 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)-(1H-indol-3-yl)methyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)-(1H-indol-3-yl)methyl]-4-hydroxychromen-2-one
PubChem CID102490093
Molecular FormulaC24H16ClNO3
Molecular Weight401.85 g/mol
Exact Mass401.08
IUPAC Name3-[(4-chlorophenyl)-(1H-indol-3-yl)methyl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C(c1ccc(Cl)cc1)c1c[nH]c2ccccc12
InChIInChI=1S/C24H16ClNO3/c25-15-11-9-14(10-12-15)21(18-13-26-19-7-3-1-5-16(18)19)22-23(27)17-6-2-4-8-20(17)29-24(22)28/h1-13,21,26-27H
InChIKeyQUROBKULSCWEFC-UHFFFAOYSA-N
XLogP5.81
TPSA66.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.85
LogP ≤ 55.81
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

1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-chlorophenyl)thiourea
CID 118855503
2-[(4-chlorophenyl)-(1H-indol-3-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 118711656
3-[(2,6-dichlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 171352988
3-[(1R)-1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54704925
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-[(E)-2-phenylethenyl]phenyl]methyl]chromen-2-one
CID 54685683
3-[(3,4-dihydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 54695589
N-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]acetamide
CID 58550677
methyl 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
CID 54682609
1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-fluorophenyl)thiourea
CID 118855505
3-[[4-(2-fluoroethoxy)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 134091551
3-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 59746836
3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-hydroxyphenyl)methyl]-4-hydroxychromen-2-one
CID 54680129

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)-(1H-indol-3-yl)methyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[(4-chlorophenyl)-(1H-indol-3-yl)methyl]-4-hydroxychromen-2-one (CID 102490093) is 3-[(4-chlorophenyl)-(1H-indol-3-yl)methyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[(4-chlorophenyl)-(1H-indol-3-yl)methyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[(4-chlorophenyl)-(1H-indol-3-yl)methyl]-4-hydroxychromen-2-one is O=c1oc2ccccc2c(O)c1C(c1ccc(Cl)cc1)c1c[nH]c2ccccc12.
What is the InChIKey of 3-[(4-chlorophenyl)-(1H-indol-3-yl)methyl]-4-hydroxychromen-2-one?
The InChIKey is QUROBKULSCWEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClNO3/c25-15-11-9-14(10-12-15)21(18-13-26-19-7-3-1-5-16(18)19)22-23(27)17-6-2-4-8-20(17)29-24(22)28/h1-13,21,26-27H.
What are the key properties of 3-[(4-chlorophenyl)-(1H-indol-3-yl)methyl]-4-hydroxychromen-2-one?
3-[(4-chlorophenyl)-(1H-indol-3-yl)methyl]-4-hydroxychromen-2-one has a molecular weight of 401.85 g/mol, XLogP of 5.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)-(1H-indol-3-yl)methyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 102490093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).