ethyl 3-[(cyclobutylamino)methyl]-1H-indole-2-carboxylate

C16H20N2O2 — CID 156746164

IUPACethyl 3-[(cyclobutylamino)methyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccccc2c1CNC1CCC1
InChIInChI=1S/C16H20N2O2/c1-2-20-16(19)15-13(10-17-11-6-5-7-11)12-8-3-4-9-14(12)18-15/h3-4,8-9,11,17-18H,2,5-7,10H2,1H3
InChIKeyAGAFDUFKBXTOEX-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.99
Rot. Bonds5

About ethyl 3-[(cyclobutylamino)methyl]-1H-indole-2-carboxylate

ethyl 3-[(cyclobutylamino)methyl]-1H-indole-2-carboxylate (PubChem CID 156746164) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is ethyl 3-[(cyclobutylamino)methyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(cyclobutylamino)methyl]-1H-indole-2-carboxylate
PubChem CID156746164
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Nameethyl 3-[(cyclobutylamino)methyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccccc2c1CNC1CCC1
InChIInChI=1S/C16H20N2O2/c1-2-20-16(19)15-13(10-17-11-6-5-7-11)12-8-3-4-9-14(12)18-15/h3-4,8-9,11,17-18H,2,5-7,10H2,1H3
InChIKeyAGAFDUFKBXTOEX-UHFFFAOYSA-N
XLogP2.99
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethoxycarbonyl-1H-indol-3-yl)ethylazanium chloride
CID 16641200
ethyl 3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylate
CID 11821846
ethyl 3-(3-oxobutyl)-1H-indole-2-carboxylate
CID 11974884
ethyl 3-[2-(dimethylamino)ethyl]-1H-indole-2-carboxylate
CID 11747350
4-[(2-methyl-1H-indol-3-yl)methylamino]cyclohexane-1-carboxylic acid
CID 65054581
ethyl 3-[[(2S)-2-methylpiperidin-1-yl]methyl]-4-oxo-1H-quinoline-2-carboxylate
CID 7576585
(2-ethoxycarbonyl-4-oxo-1H-quinolin-3-yl)methyl-dimethylazanium
CID 7576620
ethyl 3-(methoxymethyl)-4-oxo-1H-quinoline-2-carboxylate
CID 66789845
ethyl 3-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate
CID 7576602
ethyl 3-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-1H-indole-2-carboxylate
CID 90083435
2-(cyclopropylamino)-N-[(2-methyl-1H-indol-3-yl)methyl]acetamide
CID 115158454
ethyl 3-propan-2-yloxy-1H-indole-2-carboxylate
CID 67372347

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(cyclobutylamino)methyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[(cyclobutylamino)methyl]-1H-indole-2-carboxylate (CID 156746164) is ethyl 3-[(cyclobutylamino)methyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[(cyclobutylamino)methyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[(cyclobutylamino)methyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccccc2c1CNC1CCC1.
What is the InChIKey of ethyl 3-[(cyclobutylamino)methyl]-1H-indole-2-carboxylate?
The InChIKey is AGAFDUFKBXTOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-2-20-16(19)15-13(10-17-11-6-5-7-11)12-8-3-4-9-14(12)18-15/h3-4,8-9,11,17-18H,2,5-7,10H2,1H3.
What are the key properties of ethyl 3-[(cyclobutylamino)methyl]-1H-indole-2-carboxylate?
ethyl 3-[(cyclobutylamino)methyl]-1H-indole-2-carboxylate has a molecular weight of 272.35 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(cyclobutylamino)methyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 156746164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).