ethyl 1-(4-ethoxyphenyl)-2-methyl-5-prop-2-enoxyindole-3-carboxylate

C23H25NO4 — CID 2076805

IUPACethyl 1-(4-ethoxyphenyl)-2-methyl-5-prop-2-enoxyindole-3-carboxylate
SMILESC=CCOc1ccc2c(c1)c(C(=O)OCC)c(C)n2-c1ccc(OCC)cc1
InChIInChI=1S/C23H25NO4/c1-5-14-28-19-12-13-21-20(15-19)22(23(25)27-7-3)16(4)24(21)17-8-10-18(11-9-17)26-6-2/h5,8-13,15H,1,6-7,14H2,2-4H3
InChIKeyBNOOCDCVXSIBAT-UHFFFAOYSA-N
MW379.46 g/mol
LogP5.08
Rot. Bonds8

About ethyl 1-(4-ethoxyphenyl)-2-methyl-5-prop-2-enoxyindole-3-carboxylate

ethyl 1-(4-ethoxyphenyl)-2-methyl-5-prop-2-enoxyindole-3-carboxylate (PubChem CID 2076805) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is ethyl 1-(4-ethoxyphenyl)-2-methyl-5-prop-2-enoxyindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-ethoxyphenyl)-2-methyl-5-prop-2-enoxyindole-3-carboxylate
PubChem CID2076805
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Nameethyl 1-(4-ethoxyphenyl)-2-methyl-5-prop-2-enoxyindole-3-carboxylate
SMILESC=CCOc1ccc2c(c1)c(C(=O)OCC)c(C)n2-c1ccc(OCC)cc1
InChIInChI=1S/C23H25NO4/c1-5-14-28-19-12-13-21-20(15-19)22(23(25)27-7-3)16(4)24(21)17-8-10-18(11-9-17)26-6-2/h5,8-13,15H,1,6-7,14H2,2-4H3
InChIKeyBNOOCDCVXSIBAT-UHFFFAOYSA-N
XLogP5.08
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-ethoxyphenyl)-2-methyl-5-prop-2-enoxyindole-3-carboxylate?
The IUPAC name of ethyl 1-(4-ethoxyphenyl)-2-methyl-5-prop-2-enoxyindole-3-carboxylate (CID 2076805) is ethyl 1-(4-ethoxyphenyl)-2-methyl-5-prop-2-enoxyindole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-ethoxyphenyl)-2-methyl-5-prop-2-enoxyindole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-ethoxyphenyl)-2-methyl-5-prop-2-enoxyindole-3-carboxylate is C=CCOc1ccc2c(c1)c(C(=O)OCC)c(C)n2-c1ccc(OCC)cc1.
What is the InChIKey of ethyl 1-(4-ethoxyphenyl)-2-methyl-5-prop-2-enoxyindole-3-carboxylate?
The InChIKey is BNOOCDCVXSIBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4/c1-5-14-28-19-12-13-21-20(15-19)22(23(25)27-7-3)16(4)24(21)17-8-10-18(11-9-17)26-6-2/h5,8-13,15H,1,6-7,14H2,2-4H3.
What are the key properties of ethyl 1-(4-ethoxyphenyl)-2-methyl-5-prop-2-enoxyindole-3-carboxylate?
ethyl 1-(4-ethoxyphenyl)-2-methyl-5-prop-2-enoxyindole-3-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-ethoxyphenyl)-2-methyl-5-prop-2-enoxyindole-3-carboxylate is sourced from PubChem (CID 2076805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).