(3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one

C27H21ClN2O3 — CID 7106116

IUPAC(3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one
SMILESO=C(C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C27H21ClN2O3/c28-21-10-13-24-23(16-21)27(33,26(32)30(24)18-19-6-2-1-3-7-19)17-25(31)20-8-11-22(12-9-20)29-14-4-5-15-29/h1-16,33H,17-18H2/t27-/m1/s1
InChIKeyNVUWUBYCTWQIPP-HHHXNRCGSA-N
MW456.93 g/mol
LogP5.14
Rot. Bonds6

About (3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one

(3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one (PubChem CID 7106116) has the molecular formula C27H21ClN2O3 and a molecular weight of 456.93 g/mol. Its IUPAC name is (3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one.

Molecular Properties

Compound Name(3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one
PubChem CID7106116
Molecular FormulaC27H21ClN2O3
Molecular Weight456.93 g/mol
Exact Mass456.12
IUPAC Name(3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one
SMILESO=C(C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C27H21ClN2O3/c28-21-10-13-24-23(16-21)27(33,26(32)30(24)18-19-6-2-1-3-7-19)17-25(31)20-8-11-22(12-9-20)29-14-4-5-15-29/h1-16,33H,17-18H2/t27-/m1/s1
InChIKeyNVUWUBYCTWQIPP-HHHXNRCGSA-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

Analyze (3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one with MolForge

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Related Compounds

(3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one
CID 7106075
1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one
CID 3842719
1-benzyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxyindol-2-one
CID 15999842
1-benzyl-5-chloro-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 3306555
(3S)-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 7312891
5-chloro-1-[(4-chlorophenyl)methyl]-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2925747
5-chloro-3-hydroxy-3-(2-oxo-2-pyridin-4-ylethyl)-1-(2-phenylethyl)indol-2-one
CID 2950917
(3R)-5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 1257557
(3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]indol-2-one
CID 40874961
(3S)-1-benzyl-3-hydroxy-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one
CID 2210775
5-bromo-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one
CID 17077782
(3R)-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one
CID 40875468

Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one?
The IUPAC name of (3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one (CID 7106116) is (3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one.
What is the SMILES notation for (3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one?
The canonical SMILES for (3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one is O=C(C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21)c1ccc(-n2cccc2)cc1.
What is the InChIKey of (3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one?
The InChIKey is NVUWUBYCTWQIPP-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H21ClN2O3/c28-21-10-13-24-23(16-21)27(33,26(32)30(24)18-19-6-2-1-3-7-19)17-25(31)20-8-11-22(12-9-20)29-14-4-5-15-29/h1-16,33H,17-18H2/t27-/m1/s1.
What are the key properties of (3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one?
(3R)-1-benzyl-5-chloro-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 (3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one is sourced from PubChem (CID 7106116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).