1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one

C27H21ClN2O3 — CID 3842719

IUPAC1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one
SMILESO=C(CC1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C27H21ClN2O3/c28-21-11-7-19(8-12-21)18-30-24-6-2-1-5-23(24)27(33,26(30)32)17-25(31)20-9-13-22(14-10-20)29-15-3-4-16-29/h1-16,33H,17-18H2
InChIKeyCFHQKBFANFZLFY-UHFFFAOYSA-N
MW456.93 g/mol
LogP5.14
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one

1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one (PubChem CID 3842719) has the molecular formula C27H21ClN2O3 and a molecular weight of 456.93 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one
PubChem CID3842719
Molecular FormulaC27H21ClN2O3
Molecular Weight456.93 g/mol
Exact Mass456.12
IUPAC Name1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one
SMILESO=C(CC1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C27H21ClN2O3/c28-21-11-7-19(8-12-21)18-30-24-6-2-1-5-23(24)27(33,26(30)32)17-25(31)20-9-13-22(14-10-20)29-15-3-4-16-29/h1-16,33H,17-18H2
InChIKeyCFHQKBFANFZLFY-UHFFFAOYSA-N
XLogP5.14
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.93
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one
CID 7106116
(3S)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one
CID 1216198
(3S)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-pyridin-4-ylethyl)indol-2-one
CID 2056687
3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 2909994
1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
CID 5127971
(3S)-1-benzyl-3-hydroxy-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one
CID 2210775
(3R)-1-benzyl-3-hydroxy-3-phenacylindol-2-one
CID 7014468
(3R)-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one
CID 7106123
(3S)-1-butyl-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one
CID 7106059
1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)indol-2-one
CID 2927962
3-hydroxy-1-methyl-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one
CID 3527492
(3R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
CID 1216206

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one (CID 3842719) is 1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one is O=C(CC1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1ccc(-n2cccc2)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one?
The InChIKey is CFHQKBFANFZLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN2O3/c28-21-11-7-19(8-12-21)18-30-24-6-2-1-5-23(24)27(33,26(30)32)17-25(31)20-9-13-22(14-10-20)29-15-3-4-16-29/h1-16,33H,17-18H2.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one?
1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one has a molecular weight of 456.93 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one is sourced from PubChem (CID 3842719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).