(3S)-1-benzyl-3-hydroxy-4,7-dimethyl-3-(2-oxopropyl)indol-2-one

C20H21NO3 — CID 41254809

IUPAC(3S)-1-benzyl-3-hydroxy-4,7-dimethyl-3-(2-oxopropyl)indol-2-one
SMILESCC(=O)C[C@@]1(O)C(=O)N(Cc2ccccc2)c2c(C)ccc(C)c21
InChIInChI=1S/C20H21NO3/c1-13-9-10-14(2)18-17(13)20(24,11-15(3)22)19(23)21(18)12-16-7-5-4-6-8-16/h4-10,24H,11-12H2,1-3H3/t20-/m0/s1
InChIKeyVRTAZAPGDGFLHA-FQEVSTJZSA-N
MW323.39 g/mol
LogP3.02
Rot. Bonds4

About (3S)-1-benzyl-3-hydroxy-4,7-dimethyl-3-(2-oxopropyl)indol-2-one

(3S)-1-benzyl-3-hydroxy-4,7-dimethyl-3-(2-oxopropyl)indol-2-one (PubChem CID 41254809) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is (3S)-1-benzyl-3-hydroxy-4,7-dimethyl-3-(2-oxopropyl)indol-2-one.

Molecular Properties

Compound Name(3S)-1-benzyl-3-hydroxy-4,7-dimethyl-3-(2-oxopropyl)indol-2-one
PubChem CID41254809
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name(3S)-1-benzyl-3-hydroxy-4,7-dimethyl-3-(2-oxopropyl)indol-2-one
SMILESCC(=O)C[C@@]1(O)C(=O)N(Cc2ccccc2)c2c(C)ccc(C)c21
InChIInChI=1S/C20H21NO3/c1-13-9-10-14(2)18-17(13)20(24,11-15(3)22)19(23)21(18)12-16-7-5-4-6-8-16/h4-10,24H,11-12H2,1-3H3/t20-/m0/s1
InChIKeyVRTAZAPGDGFLHA-FQEVSTJZSA-N
XLogP3.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-4,7-dimethyl-1-[(4-methylphenyl)methyl]-3-(2-oxopropyl)indol-2-one
CID 18888423
1-butyl-3-hydroxy-4,7-dimethyl-3-(2-oxopropyl)indol-2-one
CID 18888396
(3S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-7-methyl-3-(2-oxopropyl)indol-2-one
CID 51921804
1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-7-methyl-3-(2-oxopropyl)indol-2-one
CID 6499655
2-(1-benzyl-3,7-dimethyl-2-oxoindol-3-yl)acetic acid
CID 175312134
1-benzyl-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one
CID 2957228
1-benzyl-3-hydroxy-5-methyl-3-(2-methylprop-2-enyl)indol-2-one
CID 162398531
(3R)-1-butyl-3-hydroxy-7-methyl-3-(2-oxopropyl)indol-2-one
CID 41254776
(3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]indol-2-one
CID 40874961
1-benzyl-3-hydroxy-3-(1H-indol-3-yl)-7-methylindol-2-one
CID 164523817
3-hydroxy-7-methyl-1-nonyl-3-(2-oxopropyl)indol-2-one
CID 18888313
ethyl 1-benzyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-4-(2-oxopropyl)pyrrole-3-carboxylate
CID 57332045

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-hydroxy-4,7-dimethyl-3-(2-oxopropyl)indol-2-one?
The IUPAC name of (3S)-1-benzyl-3-hydroxy-4,7-dimethyl-3-(2-oxopropyl)indol-2-one (CID 41254809) is (3S)-1-benzyl-3-hydroxy-4,7-dimethyl-3-(2-oxopropyl)indol-2-one.
What is the SMILES notation for (3S)-1-benzyl-3-hydroxy-4,7-dimethyl-3-(2-oxopropyl)indol-2-one?
The canonical SMILES for (3S)-1-benzyl-3-hydroxy-4,7-dimethyl-3-(2-oxopropyl)indol-2-one is CC(=O)C[C@@]1(O)C(=O)N(Cc2ccccc2)c2c(C)ccc(C)c21.
What is the InChIKey of (3S)-1-benzyl-3-hydroxy-4,7-dimethyl-3-(2-oxopropyl)indol-2-one?
The InChIKey is VRTAZAPGDGFLHA-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H21NO3/c1-13-9-10-14(2)18-17(13)20(24,11-15(3)22)19(23)21(18)12-16-7-5-4-6-8-16/h4-10,24H,11-12H2,1-3H3/t20-/m0/s1.
What are the key properties of (3S)-1-benzyl-3-hydroxy-4,7-dimethyl-3-(2-oxopropyl)indol-2-one?
(3S)-1-benzyl-3-hydroxy-4,7-dimethyl-3-(2-oxopropyl)indol-2-one has a molecular weight of 323.39 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-hydroxy-4,7-dimethyl-3-(2-oxopropyl)indol-2-one is sourced from PubChem (CID 41254809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).