2-tert-butyl-5-methoxycarbonyl-1,3-dihydroindole-2-carboxylic acid

C15H19NO4 — CID 175093374

IUPAC2-tert-butyl-5-methoxycarbonyl-1,3-dihydroindole-2-carboxylic acid
SMILESCOC(=O)c1ccc2c(c1)CC(C(=O)O)(C(C)(C)C)N2
InChIInChI=1S/C15H19NO4/c1-14(2,3)15(13(18)19)8-10-7-9(12(17)20-4)5-6-11(10)16-15/h5-7,16H,8H2,1-4H3,(H,18,19)
InChIKeyLFBUYPSKOUINKR-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.31
Rot. Bonds2

About 2-tert-butyl-5-methoxycarbonyl-1,3-dihydroindole-2-carboxylic acid

2-tert-butyl-5-methoxycarbonyl-1,3-dihydroindole-2-carboxylic acid (PubChem CID 175093374) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-tert-butyl-5-methoxycarbonyl-1,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-5-methoxycarbonyl-1,3-dihydroindole-2-carboxylic acid
PubChem CID175093374
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name2-tert-butyl-5-methoxycarbonyl-1,3-dihydroindole-2-carboxylic acid
SMILESCOC(=O)c1ccc2c(c1)CC(C(=O)O)(C(C)(C)C)N2
InChIInChI=1S/C15H19NO4/c1-14(2,3)15(13(18)19)8-10-7-9(12(17)20-4)5-6-11(10)16-15/h5-7,16H,8H2,1-4H3,(H,18,19)
InChIKeyLFBUYPSKOUINKR-UHFFFAOYSA-N
XLogP2.31
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-tert-butyl-5-methoxycarbonyl-1,3-dihydroindole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 2,2'-dioxo-3,3'-spirobi[1,4-dihydroquinoline]-6',7-dicarboxylate
CID 122207365
2,2-dimethyl-1,3-dihydroindole-5-carboxylic acid
CID 57324652
methyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 9451992
methyl 2-[3-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate
CID 67439980
methyl 2-(3-bromo-5-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate
CID 67441305
methyl (2S)-2'-oxospiro[1,3-dihydroindene-2,3'-pyrrolidine]-5-carboxylate
CID 138742539
methyl 3-methyl-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-8-carboxylate
CID 115098796
methyl (2R)-2-amino-2,3-dihydro-1H-indene-5-carboxylate
CID 98007137
methyl 2-methyl-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylate
CID 115096761
methyl 2,2-dimethyl-3H-1-benzofuran-5-carboxylate
CID 15284749
2-O-tert-butyl 7-O-methyl 9H-fluorene-2,7-dicarboxylate
CID 174490789
methyl 2-methoxy-2,3-dihydro-1H-indole-6-carboxylate
CID 91608162

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methoxycarbonyl-1,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 2-tert-butyl-5-methoxycarbonyl-1,3-dihydroindole-2-carboxylic acid (CID 175093374) is 2-tert-butyl-5-methoxycarbonyl-1,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-5-methoxycarbonyl-1,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 2-tert-butyl-5-methoxycarbonyl-1,3-dihydroindole-2-carboxylic acid is COC(=O)c1ccc2c(c1)CC(C(=O)O)(C(C)(C)C)N2.
What is the InChIKey of 2-tert-butyl-5-methoxycarbonyl-1,3-dihydroindole-2-carboxylic acid?
The InChIKey is LFBUYPSKOUINKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-14(2,3)15(13(18)19)8-10-7-9(12(17)20-4)5-6-11(10)16-15/h5-7,16H,8H2,1-4H3,(H,18,19).
What are the key properties of 2-tert-butyl-5-methoxycarbonyl-1,3-dihydroindole-2-carboxylic acid?
2-tert-butyl-5-methoxycarbonyl-1,3-dihydroindole-2-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methoxycarbonyl-1,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 175093374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).