methyl 3-propanoyl-1H-indole-2-carboxylate

C13H13NO3 — CID 23245117

IUPACmethyl 3-propanoyl-1H-indole-2-carboxylate
SMILESCCC(=O)c1c(C(=O)OC)[nH]c2ccccc12
InChIInChI=1S/C13H13NO3/c1-3-10(15)11-8-6-4-5-7-9(8)14-12(11)13(16)17-2/h4-7,14H,3H2,1-2H3
InChIKeyIQLUWGJWKFCKCY-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.55
Rot. Bonds3

About methyl 3-propanoyl-1H-indole-2-carboxylate

methyl 3-propanoyl-1H-indole-2-carboxylate (PubChem CID 23245117) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is methyl 3-propanoyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-propanoyl-1H-indole-2-carboxylate
PubChem CID23245117
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Namemethyl 3-propanoyl-1H-indole-2-carboxylate
SMILESCCC(=O)c1c(C(=O)OC)[nH]c2ccccc12
InChIInChI=1S/C13H13NO3/c1-3-10(15)11-8-6-4-5-7-9(8)14-12(11)13(16)17-2/h4-7,14H,3H2,1-2H3
InChIKeyIQLUWGJWKFCKCY-UHFFFAOYSA-N
XLogP2.55
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-hydroxy-1H-indol-3-yl)propan-1-one
CID 15650287
methyl 3-(3-methoxy-2,3-dioxopropyl)-1H-indole-2-carboxylate
CID 141481995
methyl 2-methyl-1H-indole-3-carboxylate
CID 594174
ethyl 2-acetyl-1H-indole-3-carboxylate
CID 71162213
ethane;methyl 3-formyl-1H-indole-2-carboxylate
CID 143494583
ethyl 6-chloro-3-propanoyl-1H-indole-2-carboxylate
CID 122192007
methyl 2-methylsulfanyl-1H-indole-3-carboxylate
CID 11481434
6-O-ethyl 2-O-methyl 3-benzoyl-4-oxo-1H-quinoline-2,6-dicarboxylate
CID 1208018
ethyl 3-(3-ethoxy-3-oxoprop-1-en-2-yl)-1H-indole-2-carboxylate
CID 13166911
methyl 2-(1-deuterio-2-methylidenebutoxy)-1H-indole-3-carboxylate
CID 87501585
methyl 3-(hydroxyiminomethyl)-1H-indole-2-carboxylate
CID 135463087
methyl 3-(4-methoxy-4-oxobutyl)-1H-indole-2-carboxylate
CID 68579658

Frequently Asked Questions

What is the IUPAC name of methyl 3-propanoyl-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-propanoyl-1H-indole-2-carboxylate (CID 23245117) is methyl 3-propanoyl-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-propanoyl-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-propanoyl-1H-indole-2-carboxylate is CCC(=O)c1c(C(=O)OC)[nH]c2ccccc12.
What is the InChIKey of methyl 3-propanoyl-1H-indole-2-carboxylate?
The InChIKey is IQLUWGJWKFCKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-3-10(15)11-8-6-4-5-7-9(8)14-12(11)13(16)17-2/h4-7,14H,3H2,1-2H3.
What are the key properties of methyl 3-propanoyl-1H-indole-2-carboxylate?
methyl 3-propanoyl-1H-indole-2-carboxylate has a molecular weight of 231.25 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-propanoyl-1H-indole-2-carboxylate is sourced from PubChem (CID 23245117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).