butyl 1H-indole-2-carboxylate

C13H15NO2 — CID 54052397

IUPACbutyl 1H-indole-2-carboxylate
SMILESCCCCOC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C13H15NO2/c1-2-3-8-16-13(15)12-9-10-6-4-5-7-11(10)14-12/h4-7,9,14H,2-3,8H2,1H3
InChIKeyLTVLBTUMIKLCEN-UHFFFAOYSA-N
MW217.27 g/mol
LogP3.12
Rot. Bonds4

About butyl 1H-indole-2-carboxylate

butyl 1H-indole-2-carboxylate (PubChem CID 54052397) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is butyl 1H-indole-2-carboxylate.

Molecular Properties

Compound Namebutyl 1H-indole-2-carboxylate
PubChem CID54052397
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Namebutyl 1H-indole-2-carboxylate
SMILESCCCCOC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C13H15NO2/c1-2-3-8-16-13(15)12-9-10-6-4-5-7-11(10)14-12/h4-7,9,14H,2-3,8H2,1H3
InChIKeyLTVLBTUMIKLCEN-UHFFFAOYSA-N
XLogP3.12
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 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

ethane;ethyl 1H-indole-2-carboxylate
CID 91376411
2-(4-fluorophenoxy)ethyl 1H-indole-2-carboxylate
CID 7713495
2-nitroethyl 1H-indole-2-carboxylate
CID 142793675
[2-oxo-2-(pentan-2-ylamino)ethyl] 1H-indole-2-carboxylate
CID 18081770
chloro 1H-indole-2-carboxylate
CID 68813525
hexyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 70521246
hexyl 2-(2-oxo-1H-quinolin-3-yl)acetate
CID 102076314
2-[di(piperidin-1-yl)amino]ethyl 1H-indole-2-carboxylate;hydrochloride
CID 57340224
pyridin-2-ylmethyl 1H-indole-2-carboxylate
CID 46558412
dibutyl benzene-1,2-dicarboxylate
CID 69108201
2-propoxyethyl 5-amino-1H-indole-2-carboxylate
CID 107363371
diethyl 1,7-dihydropyrrolo[3,2-f]indole-2,6-dicarboxylate
CID 12575837

Frequently Asked Questions

What is the IUPAC name of butyl 1H-indole-2-carboxylate?
The IUPAC name of butyl 1H-indole-2-carboxylate (CID 54052397) is butyl 1H-indole-2-carboxylate.
What is the SMILES notation for butyl 1H-indole-2-carboxylate?
The canonical SMILES for butyl 1H-indole-2-carboxylate is CCCCOC(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of butyl 1H-indole-2-carboxylate?
The InChIKey is LTVLBTUMIKLCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-2-3-8-16-13(15)12-9-10-6-4-5-7-11(10)14-12/h4-7,9,14H,2-3,8H2,1H3.
What are the key properties of butyl 1H-indole-2-carboxylate?
butyl 1H-indole-2-carboxylate has a molecular weight of 217.27 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1H-indole-2-carboxylate is sourced from PubChem (CID 54052397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).