ethyl 3-formyl-2-propan-2-yl-1H-indole-6-carboxylate

C15H17NO3 — CID 59762423

IUPACethyl 3-formyl-2-propan-2-yl-1H-indole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(C=O)c(C(C)C)[nH]c2c1
InChIInChI=1S/C15H17NO3/c1-4-19-15(18)10-5-6-11-12(8-17)14(9(2)3)16-13(11)7-10/h5-9,16H,4H2,1-3H3
InChIKeyHKGFNPIUGSPNNW-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.28
Rot. Bonds4

About ethyl 3-formyl-2-propan-2-yl-1H-indole-6-carboxylate

ethyl 3-formyl-2-propan-2-yl-1H-indole-6-carboxylate (PubChem CID 59762423) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is ethyl 3-formyl-2-propan-2-yl-1H-indole-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-formyl-2-propan-2-yl-1H-indole-6-carboxylate
PubChem CID59762423
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Nameethyl 3-formyl-2-propan-2-yl-1H-indole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(C=O)c(C(C)C)[nH]c2c1
InChIInChI=1S/C15H17NO3/c1-4-19-15(18)10-5-6-11-12(8-17)14(9(2)3)16-13(11)7-10/h5-9,16H,4H2,1-3H3
InChIKeyHKGFNPIUGSPNNW-UHFFFAOYSA-N
XLogP3.28
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-bromo-3-formyl-1H-indole-2-carboxylate
CID 4286839
2-O-ethyl 5-O-propyl 3-formyl-1H-indole-2,5-dicarboxylate
CID 82214170
methyl 2-(chloromethyl)-3-formyl-1H-indole-6-carboxylate
CID 175639857
diethyl 10H-[1]benzoselenolo[3,2-b]indole-2,7-dicarboxylate
CID 14976421
ethyl 4-methyl-2-oxo-1H-quinoline-6-carboxylate
CID 7453721
ethyl 6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazole-2-carboxylate
CID 12891788
2-methylpropyl 2,3-dimethyl-1H-indole-6-carboxylate
CID 50888695
ethyl 4-oxo-2-phenyl-1H-quinoline-7-carboxylate
CID 155209422
ethyl 2,4-dioxo-3-prop-2-enyl-1H-quinazoline-7-carboxylate
CID 53243737
ethyl 3-formyl-5,6-dimethoxy-1H-indole-2-carboxylate
CID 10660135
ethyl 2-oxo-1H-quinoline-7-carboxylate
CID 15091487
diethyl benzene-1,3-dicarboxylate
CID 12491

Frequently Asked Questions

What is the IUPAC name of ethyl 3-formyl-2-propan-2-yl-1H-indole-6-carboxylate?
The IUPAC name of ethyl 3-formyl-2-propan-2-yl-1H-indole-6-carboxylate (CID 59762423) is ethyl 3-formyl-2-propan-2-yl-1H-indole-6-carboxylate.
What is the SMILES notation for ethyl 3-formyl-2-propan-2-yl-1H-indole-6-carboxylate?
The canonical SMILES for ethyl 3-formyl-2-propan-2-yl-1H-indole-6-carboxylate is CCOC(=O)c1ccc2c(C=O)c(C(C)C)[nH]c2c1.
What is the InChIKey of ethyl 3-formyl-2-propan-2-yl-1H-indole-6-carboxylate?
The InChIKey is HKGFNPIUGSPNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-4-19-15(18)10-5-6-11-12(8-17)14(9(2)3)16-13(11)7-10/h5-9,16H,4H2,1-3H3.
What are the key properties of ethyl 3-formyl-2-propan-2-yl-1H-indole-6-carboxylate?
ethyl 3-formyl-2-propan-2-yl-1H-indole-6-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-formyl-2-propan-2-yl-1H-indole-6-carboxylate is sourced from PubChem (CID 59762423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).