propan-2-yl 3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxylate

C15H21NO3 — CID 2217829

IUPACpropan-2-yl 3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxylate
SMILESCc1c(C(=O)OC(C)C)[nH]c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C15H21NO3/c1-8(2)19-14(18)13-9(3)12-10(16-13)6-15(4,5)7-11(12)17/h8,16H,6-7H2,1-5H3
InChIKeyGCTUMFXVJCJTRC-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.04
Rot. Bonds2

About propan-2-yl 3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxylate

propan-2-yl 3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxylate (PubChem CID 2217829) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is propan-2-yl 3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxylate
PubChem CID2217829
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namepropan-2-yl 3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxylate
SMILESCc1c(C(=O)OC(C)C)[nH]c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C15H21NO3/c1-8(2)19-14(18)13-9(3)12-10(16-13)6-15(4,5)7-11(12)17/h8,16H,6-7H2,1-5H3
InChIKeyGCTUMFXVJCJTRC-UHFFFAOYSA-N
XLogP3.04
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze propan-2-yl 3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxylate 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

Ethyl-4-acetyl-3,5-dimethylpyrrole-2-carboxylate
CID 16947
ethyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 22769
Diethyl 2,4-dimethylpyrrole-3,5-dicarboxylate
CID 75526
Benzyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate
CID 563780
ethyl 4-isobutyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 678569
1H-Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, 2-ethyl 4-methyl ester
CID 740841
Ethyl 3,5-dimethyl-4-ethyl-1H-pyrrole-2-carboxylate
CID 137480
ethyl 5-(3-ethoxy-3-oxopropanoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 258378
ethyl 3,5-dimethyl-4-(4-methylbenzoyl)-1H-pyrrole-2-carboxylate
CID 684756
ethyl 4-(2,5-difluorobenzoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 776925
ethyl 4-butyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2769440
Indole-2-carboxylic acid, 4,5,6,7-tetrahydro-3-methyl-4-oxo-, ethyl ester
CID 23697

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxylate?
The IUPAC name of propan-2-yl 3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxylate (CID 2217829) is propan-2-yl 3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxylate.
What is the SMILES notation for propan-2-yl 3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxylate?
The canonical SMILES for propan-2-yl 3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxylate is Cc1c(C(=O)OC(C)C)[nH]c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of propan-2-yl 3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxylate?
The InChIKey is GCTUMFXVJCJTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-8(2)19-14(18)13-9(3)12-10(16-13)6-15(4,5)7-11(12)17/h8,16H,6-7H2,1-5H3.
What are the key properties of propan-2-yl 3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxylate?
propan-2-yl 3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxylate has a molecular weight of 263.34 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxylate is sourced from PubChem (CID 2217829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).