methyl 1-(3,3-dimethylbutanoyl)-2,3-dihydroindole-5-carboxylate

C16H21NO3 — CID 86917336

IUPACmethyl 1-(3,3-dimethylbutanoyl)-2,3-dihydroindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN2C(=O)CC(C)(C)C
InChIInChI=1S/C16H21NO3/c1-16(2,3)10-14(18)17-8-7-11-9-12(15(19)20-4)5-6-13(11)17/h5-6,9H,7-8,10H2,1-4H3
InChIKeySLFMUQWENQAEHD-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.80
Rot. Bonds2

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

methyl 1-(3,3-dimethylbutanoyl)-2,3-dihydroindole-5-carboxylate (PubChem CID 86917336) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl 1-(3,3-dimethylbutanoyl)-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,3-dimethylbutanoyl)-2,3-dihydroindole-5-carboxylate
PubChem CID86917336
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl 1-(3,3-dimethylbutanoyl)-2,3-dihydroindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN2C(=O)CC(C)(C)C
InChIInChI=1S/C16H21NO3/c1-16(2,3)10-14(18)17-8-7-11-9-12(15(19)20-4)5-6-13(11)17/h5-6,9H,7-8,10H2,1-4H3
InChIKeySLFMUQWENQAEHD-UHFFFAOYSA-N
XLogP2.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(2-methylpropanoyl)-2,3-dihydroindole-5-carboxylate
CID 86917334
methyl 1-benzoyl-2,3-dihydroindole-5-carboxylate
CID 10660450
methyl 1-[3-(4-propan-2-ylphenyl)propanoyl]-2,3-dihydroindole-5-carboxylate
CID 55775940
methyl 1-[2-(4-pyrrol-1-ylphenyl)acetyl]-2,3-dihydroindole-5-carboxylate
CID 55670956
methyl 3-[(1-propanoyl-2,3-dihydroindole-5-carbonyl)amino]benzoate
CID 46490405
1-[2-(tert-butylamino)acetyl]-2,3-dihydroindole-5-carboxylic acid
CID 79257375
methyl 1-(cyclohexanecarbonyl)-2,3-dihydroindole-5-carboxylate
CID 86917335
methyl 1-[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]-2,3-dihydroindole-5-carboxylate
CID 55514251
methyl 1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindole-5-carboxylate
CID 55686184
1-butanoyl-2,3-dihydroindole-5-carboxylic acid
CID 43142326
methyl 1-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]-2,3-dihydroindole-5-carboxylate
CID 55514167
methyl 4-[[(1-acetyl-2,3-dihydroindol-5-yl)amino]methyl]benzoate
CID 110452261

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3,3-dimethylbutanoyl)-2,3-dihydroindole-5-carboxylate?
The IUPAC name of methyl 1-(3,3-dimethylbutanoyl)-2,3-dihydroindole-5-carboxylate (CID 86917336) is methyl 1-(3,3-dimethylbutanoyl)-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for methyl 1-(3,3-dimethylbutanoyl)-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for methyl 1-(3,3-dimethylbutanoyl)-2,3-dihydroindole-5-carboxylate is COC(=O)c1ccc2c(c1)CCN2C(=O)CC(C)(C)C.
What is the InChIKey of methyl 1-(3,3-dimethylbutanoyl)-2,3-dihydroindole-5-carboxylate?
The InChIKey is SLFMUQWENQAEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-16(2,3)10-14(18)17-8-7-11-9-12(15(19)20-4)5-6-13(11)17/h5-6,9H,7-8,10H2,1-4H3.
What are the key properties of methyl 1-(3,3-dimethylbutanoyl)-2,3-dihydroindole-5-carboxylate?
methyl 1-(3,3-dimethylbutanoyl)-2,3-dihydroindole-5-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,3-dimethylbutanoyl)-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 86917336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).