benzyl 2-prop-2-enoxy-1H-indole-3-carboxylate

C19H17NO3 — CID 68573887

IUPACbenzyl 2-prop-2-enoxy-1H-indole-3-carboxylate
SMILESC=CCOc1[nH]c2ccccc2c1C(=O)OCc1ccccc1
InChIInChI=1S/C19H17NO3/c1-2-12-22-18-17(15-10-6-7-11-16(15)20-18)19(21)23-13-14-8-4-3-5-9-14/h2-11,20H,1,12-13H2
InChIKeyGMYCQFZBPZAOEF-UHFFFAOYSA-N
MW307.35 g/mol
LogP4.09
Rot. Bonds6

About benzyl 2-prop-2-enoxy-1H-indole-3-carboxylate

benzyl 2-prop-2-enoxy-1H-indole-3-carboxylate (PubChem CID 68573887) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is benzyl 2-prop-2-enoxy-1H-indole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 2-prop-2-enoxy-1H-indole-3-carboxylate
PubChem CID68573887
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Namebenzyl 2-prop-2-enoxy-1H-indole-3-carboxylate
SMILESC=CCOc1[nH]c2ccccc2c1C(=O)OCc1ccccc1
InChIInChI=1S/C19H17NO3/c1-2-12-22-18-17(15-10-6-7-11-16(15)20-18)19(21)23-13-14-8-4-3-5-9-14/h2-11,20H,1,12-13H2
InChIKeyGMYCQFZBPZAOEF-UHFFFAOYSA-N
XLogP4.09
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-(4-ethoxy-4-oxobutyl)-1H-indole-3-carboxylate
CID 67787148
benzyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 12957539
methyl 2-(1-deuterio-2-methylidenebutoxy)-1H-indole-3-carboxylate
CID 87501585
3-amino-2-phenylmethoxy-1H-quinolin-4-one
CID 67393102
prop-2-enyl 4-oxo-1H-quinoline-2-carboxylate
CID 67639122
prop-2-enyl 3-hydroxy-9H-carbazole-4-carboxylate
CID 132510689
benzyl 9H-pyridazino[3,4-b]indole-3-carboxylate
CID 10266957
2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686765
2-methyl-N-phenylmethoxy-1H-indole-3-carboxamide
CID 32579620
benzyl but-3-enoate
CID 11019385
benzyl prop-2-enyl carbonate;bis(prop-2-enyl hydrogen carbonate)
CID 174794359
2,5-bis(phenylmethoxy)-3,6-bis(2-prop-2-enyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione
CID 10168185

Frequently Asked Questions

What is the IUPAC name of benzyl 2-prop-2-enoxy-1H-indole-3-carboxylate?
The IUPAC name of benzyl 2-prop-2-enoxy-1H-indole-3-carboxylate (CID 68573887) is benzyl 2-prop-2-enoxy-1H-indole-3-carboxylate.
What is the SMILES notation for benzyl 2-prop-2-enoxy-1H-indole-3-carboxylate?
The canonical SMILES for benzyl 2-prop-2-enoxy-1H-indole-3-carboxylate is C=CCOc1[nH]c2ccccc2c1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-prop-2-enoxy-1H-indole-3-carboxylate?
The InChIKey is GMYCQFZBPZAOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c1-2-12-22-18-17(15-10-6-7-11-16(15)20-18)19(21)23-13-14-8-4-3-5-9-14/h2-11,20H,1,12-13H2.
What are the key properties of benzyl 2-prop-2-enoxy-1H-indole-3-carboxylate?
benzyl 2-prop-2-enoxy-1H-indole-3-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-prop-2-enoxy-1H-indole-3-carboxylate is sourced from PubChem (CID 68573887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).