(3S,5R)-5-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]oxolan-2-one

C15H17NO2 — CID 928551

IUPAC(3S,5R)-5-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]oxolan-2-one
SMILESCc1[nH]c2ccccc2c1C[C@H]1C[C@@H](C)OC1=O
InChIInChI=1S/C15H17NO2/c1-9-7-11(15(17)18-9)8-13-10(2)16-14-6-4-3-5-12(13)14/h3-6,9,11,16H,7-8H2,1-2H3/t9-,11-/m1/s1
InChIKeyLBCSSFHBUUXFJE-MWLCHTKSSA-N
MW243.31 g/mol
LogP2.97
Rot. Bonds2

About (3S,5R)-5-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]oxolan-2-one

(3S,5R)-5-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]oxolan-2-one (PubChem CID 928551) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is (3S,5R)-5-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]oxolan-2-one.

Molecular Properties

Compound Name(3S,5R)-5-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]oxolan-2-one
PubChem CID928551
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name(3S,5R)-5-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]oxolan-2-one
SMILESCc1[nH]c2ccccc2c1C[C@H]1C[C@@H](C)OC1=O
InChIInChI=1S/C15H17NO2/c1-9-7-11(15(17)18-9)8-13-10(2)16-14-6-4-3-5-12(13)14/h3-6,9,11,16H,7-8H2,1-2H3/t9-,11-/m1/s1
InChIKeyLBCSSFHBUUXFJE-MWLCHTKSSA-N
XLogP2.97
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-[(2-methyl-1H-indol-3-yl)methyl]-5-pentyloxolan-2-one
CID 3779512
3-ethyl-2-methyl-1H-indole;propane
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4-[3-(2-methyl-1H-indol-3-yl)propyl]morpholine
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2-methyl-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1H-indole
CID 113086652
bis(2-(2-methyl-1H-indol-3-yl)ethanamine);hydrochloride
CID 169440945
3-(3-chloropropyl)-2-methyl-1H-indole
CID 13022442
4-[(2-methyl-1H-indol-3-yl)methyl]phenol
CID 21239687
N-(chloromethyl)-N-methyl-1-(2-methyl-1H-indol-3-yl)methanamine
CID 115263193
2-methyl-1-[(2-methyl-1H-indol-3-yl)methyl]piperidine-4-carboxylic acid
CID 106745309
N-(3-methylcyclohexyl)-2-(2-methyl-1H-indol-3-yl)acetamide
CID 134005284

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]oxolan-2-one?
The IUPAC name of (3S,5R)-5-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]oxolan-2-one (CID 928551) is (3S,5R)-5-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]oxolan-2-one.
What is the SMILES notation for (3S,5R)-5-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]oxolan-2-one?
The canonical SMILES for (3S,5R)-5-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]oxolan-2-one is Cc1[nH]c2ccccc2c1C[C@H]1C[C@@H](C)OC1=O.
What is the InChIKey of (3S,5R)-5-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]oxolan-2-one?
The InChIKey is LBCSSFHBUUXFJE-MWLCHTKSSA-N. The full InChI is InChI=1S/C15H17NO2/c1-9-7-11(15(17)18-9)8-13-10(2)16-14-6-4-3-5-12(13)14/h3-6,9,11,16H,7-8H2,1-2H3/t9-,11-/m1/s1.
What are the key properties of (3S,5R)-5-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]oxolan-2-one?
(3S,5R)-5-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]oxolan-2-one has a molecular weight of 243.31 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]oxolan-2-one is sourced from PubChem (CID 928551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).