ethyl 5-chloro-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole-2-carboxylate

C22H24ClNO5 — CID 44597205

IUPACethyl 5-chloro-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Cl)cc2c1CCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H24ClNO5/c1-5-29-22(25)20-15(16-12-14(23)7-9-17(16)24-20)8-6-13-10-18(26-2)21(28-4)19(11-13)27-3/h7,9-12,24H,5-6,8H2,1-4H3
InChIKeyVWTZDQUBLAKTHA-UHFFFAOYSA-N
MW417.89 g/mol
LogP4.81
Rot. Bonds8

About ethyl 5-chloro-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole-2-carboxylate

ethyl 5-chloro-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole-2-carboxylate (PubChem CID 44597205) has the molecular formula C22H24ClNO5 and a molecular weight of 417.89 g/mol. Its IUPAC name is ethyl 5-chloro-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole-2-carboxylate
PubChem CID44597205
Molecular FormulaC22H24ClNO5
Molecular Weight417.89 g/mol
Exact Mass417.13
IUPAC Nameethyl 5-chloro-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Cl)cc2c1CCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H24ClNO5/c1-5-29-22(25)20-15(16-12-14(23)7-9-17(16)24-20)8-6-13-10-18(26-2)21(28-4)19(11-13)27-3/h7,9-12,24H,5-6,8H2,1-4H3
InChIKeyVWTZDQUBLAKTHA-UHFFFAOYSA-N
XLogP4.81
TPSA69.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-indole-2-carboxylate
CID 102170434
ethyl 5-chloro-3-(4-methoxyphenyl)sulfanyl-1H-indole-2-carboxylate
CID 146173933
5-chloro-2-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-indole
CID 122183348
ethyl 5-(acetamidomethyl)-3-(2-aminoethyl)-1H-indole-2-carboxylate
CID 15531146
ethyl 3-(2-ethoxy-2-oxoethyl)-5-methoxy-1H-indole-2-carboxylate
CID 10590673
ethyl 5-chloro-3-[(4-methoxyphenyl)iminomethyl]-1H-indole-2-carboxylate
CID 135939797
ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate
CID 907671
ethyl 3-ethyl-5-fluoro-1H-indole-2-carboxylate
CID 18986264
2-[5-chloro-2-(3-ethoxycarbonyl-1,2-oxazole-5-carbonyl)-1H-indol-3-yl]acetate
CID 18542199
4-(5-carbamoyl-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid
CID 58172092
ethyl 3-[(dimethylamino)methyl]-5-methyl-1H-indole-2-carboxylate
CID 938498
ethyl 6-chloro-3-propanoyl-1H-indole-2-carboxylate
CID 122192007

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-chloro-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole-2-carboxylate (CID 44597205) is ethyl 5-chloro-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-chloro-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-chloro-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(Cl)cc2c1CCc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of ethyl 5-chloro-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole-2-carboxylate?
The InChIKey is VWTZDQUBLAKTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO5/c1-5-29-22(25)20-15(16-12-14(23)7-9-17(16)24-20)8-6-13-10-18(26-2)21(28-4)19(11-13)27-3/h7,9-12,24H,5-6,8H2,1-4H3.
What are the key properties of ethyl 5-chloro-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole-2-carboxylate?
ethyl 5-chloro-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole-2-carboxylate has a molecular weight of 417.89 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 44597205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).