ethyl 5-(3-methylbutanoyl)-1H-indole-2-carboxylate

C16H19NO3 — CID 68719600

IUPACethyl 5-(3-methylbutanoyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C(=O)CC(C)C)ccc2[nH]1
InChIInChI=1S/C16H19NO3/c1-4-20-16(19)14-9-12-8-11(5-6-13(12)17-14)15(18)7-10(2)3/h5-6,8-10,17H,4,7H2,1-3H3
InChIKeyLBTXOYHUSZESFI-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.57
Rot. Bonds5

About ethyl 5-(3-methylbutanoyl)-1H-indole-2-carboxylate

ethyl 5-(3-methylbutanoyl)-1H-indole-2-carboxylate (PubChem CID 68719600) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is ethyl 5-(3-methylbutanoyl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-methylbutanoyl)-1H-indole-2-carboxylate
PubChem CID68719600
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Nameethyl 5-(3-methylbutanoyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C(=O)CC(C)C)ccc2[nH]1
InChIInChI=1S/C16H19NO3/c1-4-20-16(19)14-9-12-8-11(5-6-13(12)17-14)15(18)7-10(2)3/h5-6,8-10,17H,4,7H2,1-3H3
InChIKeyLBTXOYHUSZESFI-UHFFFAOYSA-N
XLogP3.57
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-[[(2R)-1-methoxypropan-2-yl]carbamoyl]-1H-indole-2-carboxylate
CID 35439173
ethyl 5-tert-butyl-1H-indole-2-carboxylate
CID 4714960
diethyl 1,7-dihydropyrrolo[3,2-f]indole-2,6-dicarboxylate
CID 12575837
ethyl 5-[methyl(phenyl)carbamoyl]-1H-indole-2-carboxylate
CID 31853659
ethane;ethyl 1H-indole-2-carboxylate
CID 91376411
ethyl 5-(2-hydroxyethyl)-1H-indole-2-carboxylate
CID 68691266
ethyl 5-[(dimethylamino)methyl]-1H-indole-2-carboxylate
CID 146012562
diethyl 3,6-dihydropyrrolo[3,2-e]indole-2,7-dicarboxylate
CID 12643444
ethyl 5-(4-fluorophenoxy)-1H-indole-2-carboxylate
CID 172554681
ethyl 5-[[4-[(2-ethoxycarbonyl-1H-indol-5-yl)amino]-4-oxobutanoyl]amino]-1H-indole-2-carboxylate
CID 71513334
ethyl 5-(4-aminophenyl)sulfanyl-1H-indole-2-carboxylate
CID 10247192
ethyl 5-[(5-chloro-2-methoxyphenyl)methylcarbamoyl]-1H-indole-2-carboxylate
CID 112833767

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-methylbutanoyl)-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-(3-methylbutanoyl)-1H-indole-2-carboxylate (CID 68719600) is ethyl 5-(3-methylbutanoyl)-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-(3-methylbutanoyl)-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-(3-methylbutanoyl)-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(C(=O)CC(C)C)ccc2[nH]1.
What is the InChIKey of ethyl 5-(3-methylbutanoyl)-1H-indole-2-carboxylate?
The InChIKey is LBTXOYHUSZESFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-4-20-16(19)14-9-12-8-11(5-6-13(12)17-14)15(18)7-10(2)3/h5-6,8-10,17H,4,7H2,1-3H3.
What are the key properties of ethyl 5-(3-methylbutanoyl)-1H-indole-2-carboxylate?
ethyl 5-(3-methylbutanoyl)-1H-indole-2-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-methylbutanoyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 68719600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).