(3S)-3-hydroxy-1-methyl-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one

C21H21NO3 — CID 772929

IUPAC(3S)-3-hydroxy-1-methyl-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one
SMILESCN1C(=O)[C@](O)(CC(=O)c2ccc3c(c2)CCCC3)c2ccccc21
InChIInChI=1S/C21H21NO3/c1-22-18-9-5-4-8-17(18)21(25,20(22)24)13-19(23)16-11-10-14-6-2-3-7-15(14)12-16/h4-5,8-12,25H,2-3,6-7,13H2,1H3/t21-/m0/s1
InChIKeyPTELVEWFKNBSLQ-NRFANRHFSA-N
MW335.40 g/mol
LogP3.00
Rot. Bonds3

About (3S)-3-hydroxy-1-methyl-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one

(3S)-3-hydroxy-1-methyl-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one (PubChem CID 772929) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is (3S)-3-hydroxy-1-methyl-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-1-methyl-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one
PubChem CID772929
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name(3S)-3-hydroxy-1-methyl-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one
SMILESCN1C(=O)[C@](O)(CC(=O)c2ccc3c(c2)CCCC3)c2ccccc21
InChIInChI=1S/C21H21NO3/c1-22-18-9-5-4-8-17(18)21(25,20(22)24)13-19(23)16-11-10-14-6-2-3-7-15(14)12-16/h4-5,8-12,25H,2-3,6-7,13H2,1H3/t21-/m0/s1
InChIKeyPTELVEWFKNBSLQ-NRFANRHFSA-N
XLogP3.00
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-3-hydroxy-1-methyl-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one with MolForge

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Related Compounds

3-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one
CID 17131195
2-[3-hydroxy-2-oxo-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-1-yl]acetamide
CID 2925295
2-[(3R)-3-hydroxy-2-oxo-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-1-yl]acetamide
CID 1075392
methyl 2-[(3S)-3-hydroxy-2-oxo-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-1-yl]acetate
CID 7281577
(3S)-3-hydroxy-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1-prop-2-ynylindol-2-one
CID 1162558
(3R)-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one
CID 1216212
(3R)-3-hydroxy-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1-(3-phenylpropyl)indol-2-one
CID 41339128
(3S)-3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
CID 791129
3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
CID 2883376
3-hydroxy-1-[(2-methylpiperidin-1-yl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one
CID 17131219
3-hydroxy-1-methyl-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one
CID 3527492
(3R)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
CID 806504

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-1-methyl-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one?
The IUPAC name of (3S)-3-hydroxy-1-methyl-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one (CID 772929) is (3S)-3-hydroxy-1-methyl-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one.
What is the SMILES notation for (3S)-3-hydroxy-1-methyl-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one?
The canonical SMILES for (3S)-3-hydroxy-1-methyl-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one is CN1C(=O)[C@](O)(CC(=O)c2ccc3c(c2)CCCC3)c2ccccc21.
What is the InChIKey of (3S)-3-hydroxy-1-methyl-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one?
The InChIKey is PTELVEWFKNBSLQ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H21NO3/c1-22-18-9-5-4-8-17(18)21(25,20(22)24)13-19(23)16-11-10-14-6-2-3-7-15(14)12-16/h4-5,8-12,25H,2-3,6-7,13H2,1H3/t21-/m0/s1.
What are the key properties of (3S)-3-hydroxy-1-methyl-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one?
(3S)-3-hydroxy-1-methyl-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one has a molecular weight of 335.40 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-1-methyl-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one is sourced from PubChem (CID 772929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).