ethyl 5-chloro-3-[ethoxy(phenyl)methyl]-1H-indole-2-carboxylate

C20H20ClNO3 — CID 118711018

IUPACethyl 5-chloro-3-[ethoxy(phenyl)methyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Cl)cc2c1C(OCC)c1ccccc1
InChIInChI=1S/C20H20ClNO3/c1-3-24-19(13-8-6-5-7-9-13)17-15-12-14(21)10-11-16(15)22-18(17)20(23)25-4-2/h5-12,19,22H,3-4H2,1-2H3
InChIKeyFBRUNVIQYSJYNE-UHFFFAOYSA-N
MW357.84 g/mol
LogP5.12
Rot. Bonds6

About ethyl 5-chloro-3-[ethoxy(phenyl)methyl]-1H-indole-2-carboxylate

ethyl 5-chloro-3-[ethoxy(phenyl)methyl]-1H-indole-2-carboxylate (PubChem CID 118711018) has the molecular formula C20H20ClNO3 and a molecular weight of 357.84 g/mol. Its IUPAC name is ethyl 5-chloro-3-[ethoxy(phenyl)methyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-3-[ethoxy(phenyl)methyl]-1H-indole-2-carboxylate
PubChem CID118711018
Molecular FormulaC20H20ClNO3
Molecular Weight357.84 g/mol
Exact Mass357.11
IUPAC Nameethyl 5-chloro-3-[ethoxy(phenyl)methyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Cl)cc2c1C(OCC)c1ccccc1
InChIInChI=1S/C20H20ClNO3/c1-3-24-19(13-8-6-5-7-9-13)17-15-12-14(21)10-11-16(15)22-18(17)20(23)25-4-2/h5-12,19,22H,3-4H2,1-2H3
InChIKeyFBRUNVIQYSJYNE-UHFFFAOYSA-N
XLogP5.12
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.84
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-3-[ethoxy(phenyl)methyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-chloro-3-[ethoxy(phenyl)methyl]-1H-indole-2-carboxylate (CID 118711018) is ethyl 5-chloro-3-[ethoxy(phenyl)methyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-chloro-3-[ethoxy(phenyl)methyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-chloro-3-[ethoxy(phenyl)methyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(Cl)cc2c1C(OCC)c1ccccc1.
What is the InChIKey of ethyl 5-chloro-3-[ethoxy(phenyl)methyl]-1H-indole-2-carboxylate?
The InChIKey is FBRUNVIQYSJYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO3/c1-3-24-19(13-8-6-5-7-9-13)17-15-12-14(21)10-11-16(15)22-18(17)20(23)25-4-2/h5-12,19,22H,3-4H2,1-2H3.
What are the key properties of ethyl 5-chloro-3-[ethoxy(phenyl)methyl]-1H-indole-2-carboxylate?
ethyl 5-chloro-3-[ethoxy(phenyl)methyl]-1H-indole-2-carboxylate has a molecular weight of 357.84 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-3-[ethoxy(phenyl)methyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 118711018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).