(3S)-1-benzyl-3-hydroxy-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one

C27H22N2O3 — CID 2210775

IUPAC(3S)-1-benzyl-3-hydroxy-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one
SMILESO=C(C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21)c1cccc(-n2cccc2)c1
InChIInChI=1S/C27H22N2O3/c30-25(21-11-8-12-22(17-21)28-15-6-7-16-28)18-27(32)23-13-4-5-14-24(23)29(26(27)31)19-20-9-2-1-3-10-20/h1-17,32H,18-19H2/t27-/m0/s1
InChIKeyLUKBZKXFVWXYEE-MHZLTWQESA-N
MW422.48 g/mol
LogP4.48
Rot. Bonds6

About (3S)-1-benzyl-3-hydroxy-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one

(3S)-1-benzyl-3-hydroxy-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one (PubChem CID 2210775) has the molecular formula C27H22N2O3 and a molecular weight of 422.48 g/mol. Its IUPAC name is (3S)-1-benzyl-3-hydroxy-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one.

Molecular Properties

Compound Name(3S)-1-benzyl-3-hydroxy-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one
PubChem CID2210775
Molecular FormulaC27H22N2O3
Molecular Weight422.48 g/mol
Exact Mass422.16
IUPAC Name(3S)-1-benzyl-3-hydroxy-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one
SMILESO=C(C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21)c1cccc(-n2cccc2)c1
InChIInChI=1S/C27H22N2O3/c30-25(21-11-8-12-22(17-21)28-15-6-7-16-28)18-27(32)23-13-4-5-14-24(23)29(26(27)31)19-20-9-2-1-3-10-20/h1-17,32H,18-19H2/t27-/m0/s1
InChIKeyLUKBZKXFVWXYEE-MHZLTWQESA-N
XLogP4.48
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one
CID 7106123
(3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one
CID 7106075
(3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one
CID 7105832
(3R)-1-benzyl-3-hydroxy-3-phenacylindol-2-one
CID 7014468
1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one
CID 3842719
3-hydroxy-1-[(3-methylphenyl)methyl]-3-phenacylindol-2-one
CID 3598775
1-[(3-fluorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one
CID 3708418
(3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one
CID 7106116
(3R)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357344
(3S)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357342
1-[(3-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one
CID 66523103
(3S)-3-[2-(3-bromophenyl)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one
CID 1425877

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-hydroxy-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one?
The IUPAC name of (3S)-1-benzyl-3-hydroxy-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one (CID 2210775) is (3S)-1-benzyl-3-hydroxy-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one.
What is the SMILES notation for (3S)-1-benzyl-3-hydroxy-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one?
The canonical SMILES for (3S)-1-benzyl-3-hydroxy-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one is O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21)c1cccc(-n2cccc2)c1.
What is the InChIKey of (3S)-1-benzyl-3-hydroxy-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one?
The InChIKey is LUKBZKXFVWXYEE-MHZLTWQESA-N. The full InChI is InChI=1S/C27H22N2O3/c30-25(21-11-8-12-22(17-21)28-15-6-7-16-28)18-27(32)23-13-4-5-14-24(23)29(26(27)31)19-20-9-2-1-3-10-20/h1-17,32H,18-19H2/t27-/m0/s1.
What are the key properties of (3S)-1-benzyl-3-hydroxy-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one?
(3S)-1-benzyl-3-hydroxy-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one has a molecular weight of 422.48 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-hydroxy-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one is sourced from PubChem (CID 2210775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).