(3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one

C30H27NO3 — CID 41339036

IUPAC(3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one
SMILESCc1cc(C)c(C(=O)C[C@@]2(O)C(=O)N(Cc3cccc4ccccc34)c3ccccc32)c(C)c1
InChIInChI=1S/C30H27NO3/c1-19-15-20(2)28(21(3)16-19)27(32)17-30(34)25-13-6-7-14-26(25)31(29(30)33)18-23-11-8-10-22-9-4-5-12-24(22)23/h4-16,34H,17-18H2,1-3H3/t30-/m0/s1
InChIKeyCSQCMCKORHDSEO-PMERELPUSA-N
MW449.55 g/mol
LogP5.77
Rot. Bonds5

About (3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one

(3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one (PubChem CID 41339036) has the molecular formula C30H27NO3 and a molecular weight of 449.55 g/mol. Its IUPAC name is (3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one
PubChem CID41339036
Molecular FormulaC30H27NO3
Molecular Weight449.55 g/mol
Exact Mass449.20
IUPAC Name(3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one
SMILESCc1cc(C)c(C(=O)C[C@@]2(O)C(=O)N(Cc3cccc4ccccc34)c3ccccc32)c(C)c1
InChIInChI=1S/C30H27NO3/c1-19-15-20(2)28(21(3)16-19)27(32)17-30(34)25-13-6-7-14-26(25)31(29(30)33)18-23-11-8-10-22-9-4-5-12-24(22)23/h4-16,34H,17-18H2,1-3H3/t30-/m0/s1
InChIKeyCSQCMCKORHDSEO-PMERELPUSA-N
XLogP5.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one
CID 41339172
(3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one
CID 40873758
(3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one
CID 40796601
(3R)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one
CID 41186953
3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indol-2-one
CID 17077532
(3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one
CID 40878432
5-chloro-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one
CID 3850844
3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one
CID 2946406
(3R)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
CID 1331654
(3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one
CID 1287714
(3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one
CID 7105832
3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one
CID 2914470

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one?
The IUPAC name of (3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one (CID 41339036) is (3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one.
What is the SMILES notation for (3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one?
The canonical SMILES for (3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one is Cc1cc(C)c(C(=O)C[C@@]2(O)C(=O)N(Cc3cccc4ccccc34)c3ccccc32)c(C)c1.
What is the InChIKey of (3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one?
The InChIKey is CSQCMCKORHDSEO-PMERELPUSA-N. The full InChI is InChI=1S/C30H27NO3/c1-19-15-20(2)28(21(3)16-19)27(32)17-30(34)25-13-6-7-14-26(25)31(29(30)33)18-23-11-8-10-22-9-4-5-12-24(22)23/h4-16,34H,17-18H2,1-3H3/t30-/m0/s1.
What are the key properties of (3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one?
(3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one has a molecular weight of 449.55 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one is sourced from PubChem (CID 41339036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).