ethyl 6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-indole-2-carboxylate

C20H20ClNO3 — CID 102170434

IUPACethyl 6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)ccc2c1CCc1ccc(OC)cc1
InChIInChI=1S/C20H20ClNO3/c1-3-25-20(23)19-17(16-11-7-14(21)12-18(16)22-19)10-6-13-4-8-15(24-2)9-5-13/h4-5,7-9,11-12,22H,3,6,10H2,1-2H3
InChIKeyBQDRJYRPBBANNA-UHFFFAOYSA-N
MW357.84 g/mol
LogP4.79
Rot. Bonds6

About ethyl 6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-indole-2-carboxylate

ethyl 6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-indole-2-carboxylate (PubChem CID 102170434) has the molecular formula C20H20ClNO3 and a molecular weight of 357.84 g/mol. Its IUPAC name is ethyl 6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-indole-2-carboxylate
PubChem CID102170434
Molecular FormulaC20H20ClNO3
Molecular Weight357.84 g/mol
Exact Mass357.11
IUPAC Nameethyl 6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)ccc2c1CCc1ccc(OC)cc1
InChIInChI=1S/C20H20ClNO3/c1-3-25-20(23)19-17(16-11-7-14(21)12-18(16)22-19)10-6-13-4-8-15(24-2)9-5-13/h4-5,7-9,11-12,22H,3,6,10H2,1-2H3
InChIKeyBQDRJYRPBBANNA-UHFFFAOYSA-N
XLogP4.79
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 54.79
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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Related Compounds

ethyl 6-chloro-3-[3-(4-chlorophenyl)propanoyl]-1H-indole-2-carboxylate
CID 123995152
ethyl 5-chloro-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole-2-carboxylate
CID 44597205
6-chloro-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-1H-indole-2-carboxamide
CID 113205294
ethyl 6-chloro-3-[2-(4-chlorophenyl)acetyl]-1H-indole-2-carboxylate
CID 122192016
ethyl 6-chloro-3-propanoyl-1H-indole-2-carboxylate
CID 122192007
ethyl 5-chloro-3-(4-methoxyphenyl)sulfanyl-1H-indole-2-carboxylate
CID 146173933
3-[[2-(4-chlorophenyl)ethylamino]methyl]-6-methoxy-1H-indole-2-carboxylic acid
CID 53208728
ethyl 5-chloro-3-[(4-methoxyphenyl)iminomethyl]-1H-indole-2-carboxylate
CID 135939797
2-(4-methoxyphenyl)ethyl 3-chloro-1H-indole-2-carboxylate
CID 46459684
ethyl 3-(2-ethoxy-2-oxoethyl)-5-methoxy-1H-indole-2-carboxylate
CID 10590673
ethyl 6-chloro-3-dodecanoyl-1H-indole-2-carboxylate
CID 122192011
ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate
CID 907671

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-indole-2-carboxylate (CID 102170434) is ethyl 6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cc(Cl)ccc2c1CCc1ccc(OC)cc1.
What is the InChIKey of ethyl 6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-indole-2-carboxylate?
The InChIKey is BQDRJYRPBBANNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO3/c1-3-25-20(23)19-17(16-11-7-14(21)12-18(16)22-19)10-6-13-4-8-15(24-2)9-5-13/h4-5,7-9,11-12,22H,3,6,10H2,1-2H3.
What are the key properties of ethyl 6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-indole-2-carboxylate?
ethyl 6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-indole-2-carboxylate has a molecular weight of 357.84 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 102170434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).