(3S)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one

C26H18ClNO5 — CID 1289138

IUPAC(3S)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one
SMILESO=C(C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1cc2ccccc2oc1=O
InChIInChI=1S/C26H18ClNO5/c27-18-11-9-16(10-12-18)15-28-21-7-3-2-6-20(21)26(32,25(28)31)14-22(29)19-13-17-5-1-4-8-23(17)33-24(19)30/h1-13,32H,14-15H2/t26-/m0/s1
InChIKeyLFVUFCCIHWDHOZ-SANMLTNESA-N
MW459.89 g/mol
LogP4.45
Rot. Bonds5

About (3S)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one

(3S)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one (PubChem CID 1289138) has the molecular formula C26H18ClNO5 and a molecular weight of 459.89 g/mol. Its IUPAC name is (3S)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one.

Molecular Properties

Compound Name(3S)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one
PubChem CID1289138
Molecular FormulaC26H18ClNO5
Molecular Weight459.89 g/mol
Exact Mass459.09
IUPAC Name(3S)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one
SMILESO=C(C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1cc2ccccc2oc1=O
InChIInChI=1S/C26H18ClNO5/c27-18-11-9-16(10-12-18)15-28-21-7-3-2-6-20(21)26(32,25(28)31)14-22(29)19-13-17-5-1-4-8-23(17)33-24(19)30/h1-13,32H,14-15H2/t26-/m0/s1
InChIKeyLFVUFCCIHWDHOZ-SANMLTNESA-N
XLogP4.45
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.89
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one
CID 2928032
3-hydroxy-1-(2-methylpropyl)-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one
CID 172646021
1-[(4-chlorophenyl)methyl]-3-[2-(2,5-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 12004138
1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
CID 5127971
(3S)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 1075376
(3S)-3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
CID 95731445
(3R)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one
CID 41186953
(3S)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-pyridin-4-ylethyl)indol-2-one
CID 2056687
3-hydroxy-1-[(4-methylphenyl)methyl]-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one
CID 3759443
(3S)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one
CID 1216198
(3S)-1-[(3-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
CID 95244688
1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one
CID 3842719

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one?
The IUPAC name of (3S)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one (CID 1289138) is (3S)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one.
What is the SMILES notation for (3S)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one?
The canonical SMILES for (3S)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one is O=C(C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1cc2ccccc2oc1=O.
What is the InChIKey of (3S)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one?
The InChIKey is LFVUFCCIHWDHOZ-SANMLTNESA-N. The full InChI is InChI=1S/C26H18ClNO5/c27-18-11-9-16(10-12-18)15-28-21-7-3-2-6-20(21)26(32,25(28)31)14-22(29)19-13-17-5-1-4-8-23(17)33-24(19)30/h1-13,32H,14-15H2/t26-/m0/s1.
What are the key properties of (3S)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one?
(3S)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one has a molecular weight of 459.89 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2-oxochromen-3-yl)ethyl]indol-2-one is sourced from PubChem (CID 1289138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).