methyl (3S)-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-5-carboxylate

C12H15NO3 — CID 125474692

IUPACmethyl (3S)-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@](C)(CO)CN2
InChIInChI=1S/C12H15NO3/c1-12(7-14)6-13-10-4-3-8(5-9(10)12)11(15)16-2/h3-5,13-14H,6-7H2,1-2H3/t12-/m0/s1
InChIKeyWFLURTKRWHZHQB-LBPRGKRZSA-N
MW221.26 g/mol
LogP1.15
Rot. Bonds2

About methyl (3S)-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-5-carboxylate

methyl (3S)-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-5-carboxylate (PubChem CID 125474692) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is methyl (3S)-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-5-carboxylate
PubChem CID125474692
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namemethyl (3S)-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@](C)(CO)CN2
InChIInChI=1S/C12H15NO3/c1-12(7-14)6-13-10-4-3-8(5-9(10)12)11(15)16-2/h3-5,13-14H,6-7H2,1-2H3/t12-/m0/s1
InChIKeyWFLURTKRWHZHQB-LBPRGKRZSA-N
XLogP1.15
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-ethyl-3,3-dimethyl-1,2-dihydroquinoxaline-6-carboxylate
CID 115096829
methyl 1,1,3,3-tetramethyl-2-benzofuran-5-carboxylate
CID 84820512
(5-bromo-3-methyl-1,2-dihydroindol-3-yl)methyl acetate
CID 90124476
methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzothiazepine-8-carboxylate
CID 115098815
methyl 1,1-dioxospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclopropane]-7-carboxylate
CID 115098955
methyl 2'-oxospiro[1,3-dioxane-2,3'-1H-indole]-5'-carboxylate
CID 68658424
methyl 1,2-dihydroquinoline-6-carboxylate
CID 141126799
methyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 9451992
methyl 3,3-dimethyl-2H-1-benzofuran-5-carboxylate
CID 118098434
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 4-[(E)-2-[3-(hydroxymethyl)-3-methyl-2H-1-benzofuran-5-yl]prop-1-enyl]benzoate
CID 15516639
methyl 3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylate
CID 115098831

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-5-carboxylate?
The IUPAC name of methyl (3S)-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-5-carboxylate (CID 125474692) is methyl (3S)-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-5-carboxylate.
What is the SMILES notation for methyl (3S)-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-5-carboxylate?
The canonical SMILES for methyl (3S)-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-5-carboxylate is COC(=O)c1ccc2c(c1)[C@](C)(CO)CN2.
What is the InChIKey of methyl (3S)-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-5-carboxylate?
The InChIKey is WFLURTKRWHZHQB-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H15NO3/c1-12(7-14)6-13-10-4-3-8(5-9(10)12)11(15)16-2/h3-5,13-14H,6-7H2,1-2H3/t12-/m0/s1.
What are the key properties of methyl (3S)-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-5-carboxylate?
methyl (3S)-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-5-carboxylate has a molecular weight of 221.26 g/mol, XLogP of 1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-5-carboxylate is sourced from PubChem (CID 125474692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).