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

C31H24N2O3 — CID 7105832

IUPAC(3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one
SMILESO=C(C[C@@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21)c1cccc(-n2cccc2)c1
InChIInChI=1S/C31H24N2O3/c34-29(23-11-8-13-25(19-23)32-17-5-6-18-32)20-31(36)27-15-3-4-16-28(27)33(30(31)35)21-24-12-7-10-22-9-1-2-14-26(22)24/h1-19,36H,20-21H2/t31-/m0/s1
InChIKeyDBBAOALPTNRMRV-HKBQPEDESA-N
MW472.54 g/mol
LogP5.64
Rot. Bonds6

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

(3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one (PubChem CID 7105832) has the molecular formula C31H24N2O3 and a molecular weight of 472.54 g/mol. Its IUPAC name is (3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one
PubChem CID7105832
Molecular FormulaC31H24N2O3
Molecular Weight472.54 g/mol
Exact Mass472.18
IUPAC Name(3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one
SMILESO=C(C[C@@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21)c1cccc(-n2cccc2)c1
InChIInChI=1S/C31H24N2O3/c34-29(23-11-8-13-25(19-23)32-17-5-6-18-32)20-31(36)27-15-3-4-16-28(27)33(30(31)35)21-24-12-7-10-22-9-1-2-14-26(22)24/h1-19,36H,20-21H2/t31-/m0/s1
InChIKeyDBBAOALPTNRMRV-HKBQPEDESA-N
XLogP5.64
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-benzyl-3-hydroxy-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one
CID 2210775
(3R)-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one
CID 7106123
(3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one
CID 1287714
3-hydroxy-1-(naphthalen-1-ylmethyl)-3-(2-oxo-2-pyridin-3-ylethyl)indol-2-one
CID 2957285
(3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one
CID 40873758
(3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one
CID 41339036
(3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one
CID 7106075
3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one
CID 2946406
(3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one
CID 40796601
(3S)-3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one
CID 41339172
(3S)-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one
CID 1252411
(3R)-3-hydroxy-1-[(2-methylphenyl)methyl]-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
CID 27522911

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one?
The IUPAC name of (3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one (CID 7105832) is (3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one.
What is the SMILES notation for (3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one?
The canonical SMILES for (3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one is O=C(C[C@@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21)c1cccc(-n2cccc2)c1.
What is the InChIKey of (3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one?
The InChIKey is DBBAOALPTNRMRV-HKBQPEDESA-N. The full InChI is InChI=1S/C31H24N2O3/c34-29(23-11-8-13-25(19-23)32-17-5-6-18-32)20-31(36)27-15-3-4-16-28(27)33(30(31)35)21-24-12-7-10-22-9-1-2-14-26(22)24/h1-19,36H,20-21H2/t31-/m0/s1.
What are the key properties of (3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one?
(3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one has a molecular weight of 472.54 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one is sourced from PubChem (CID 7105832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).