3-methylbutan-2-yl 2,3-dihydro-1H-indole-3-carboxylate

C14H19NO2 — CID 80565850

IUPAC3-methylbutan-2-yl 2,3-dihydro-1H-indole-3-carboxylate
SMILESCC(C)C(C)OC(=O)C1CNc2ccccc21
InChIInChI=1S/C14H19NO2/c1-9(2)10(3)17-14(16)12-8-15-13-7-5-4-6-11(12)13/h4-7,9-10,12,15H,8H2,1-3H3
InChIKeyMCRDDDHQYKKBKJ-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.78
Rot. Bonds3

About 3-methylbutan-2-yl 2,3-dihydro-1H-indole-3-carboxylate

3-methylbutan-2-yl 2,3-dihydro-1H-indole-3-carboxylate (PubChem CID 80565850) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 3-methylbutan-2-yl 2,3-dihydro-1H-indole-3-carboxylate.

Molecular Properties

Compound Name3-methylbutan-2-yl 2,3-dihydro-1H-indole-3-carboxylate
PubChem CID80565850
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name3-methylbutan-2-yl 2,3-dihydro-1H-indole-3-carboxylate
SMILESCC(C)C(C)OC(=O)C1CNc2ccccc21
InChIInChI=1S/C14H19NO2/c1-9(2)10(3)17-14(16)12-8-15-13-7-5-4-6-11(12)13/h4-7,9-10,12,15H,8H2,1-3H3
InChIKeyMCRDDDHQYKKBKJ-UHFFFAOYSA-N
XLogP2.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2,3-dihydro-1H-indole-3-carboxylate
CID 45073772
ethyl (3S)-2,3-dihydro-1H-indole-3-carboxylate;hydrochloride
CID 172907953
pentyl 2,3-dihydro-1H-indole-3-carboxylate
CID 80566075
methyl (2S)-2-(2,3-dihydro-1H-indole-3-carbonylamino)propanoate
CID 80565260
3-methoxypropyl 2,3-dihydro-1H-indole-3-carboxylate
CID 80565901
2-[2,3-dihydro-1H-indole-3-carbonyl(methyl)amino]propanoic acid
CID 80566211
N-(1-phenylethyl)-2,3-dihydro-1H-indole-3-carboxamide
CID 80566091
N-but-3-yn-2-yl-2,3-dihydro-1H-indole-3-carboxamide
CID 114417212
2,3-dihydro-1H-indol-3-yl-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 80564449
2-[2,3-dihydro-1H-indole-3-carbonyl(propan-2-yl)amino]acetic acid
CID 80565595
2-(2,3-dihydro-1H-indol-3-yl)-2-oxoacetaldehyde;hydrobromide
CID 174877397
N-[1-(dimethylamino)-3-methylbutan-2-yl]-2,3-dihydro-1H-indole-3-carboxamide
CID 80566385

Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-yl 2,3-dihydro-1H-indole-3-carboxylate?
The IUPAC name of 3-methylbutan-2-yl 2,3-dihydro-1H-indole-3-carboxylate (CID 80565850) is 3-methylbutan-2-yl 2,3-dihydro-1H-indole-3-carboxylate.
What is the SMILES notation for 3-methylbutan-2-yl 2,3-dihydro-1H-indole-3-carboxylate?
The canonical SMILES for 3-methylbutan-2-yl 2,3-dihydro-1H-indole-3-carboxylate is CC(C)C(C)OC(=O)C1CNc2ccccc21.
What is the InChIKey of 3-methylbutan-2-yl 2,3-dihydro-1H-indole-3-carboxylate?
The InChIKey is MCRDDDHQYKKBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-9(2)10(3)17-14(16)12-8-15-13-7-5-4-6-11(12)13/h4-7,9-10,12,15H,8H2,1-3H3.
What are the key properties of 3-methylbutan-2-yl 2,3-dihydro-1H-indole-3-carboxylate?
3-methylbutan-2-yl 2,3-dihydro-1H-indole-3-carboxylate has a molecular weight of 233.31 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yl 2,3-dihydro-1H-indole-3-carboxylate is sourced from PubChem (CID 80565850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).