ethyl 2-[[1-(4-chlorophenyl)-2-methylindol-6-yl]methyl]butanoate

C22H24ClNO2 — CID 156677927

IUPACethyl 2-[[1-(4-chlorophenyl)-2-methylindol-6-yl]methyl]butanoate
SMILESCCOC(=O)C(CC)Cc1ccc2cc(C)n(-c3ccc(Cl)cc3)c2c1
InChIInChI=1S/C22H24ClNO2/c1-4-17(22(25)26-5-2)13-16-6-7-18-12-15(3)24(21(18)14-16)20-10-8-19(23)9-11-20/h6-12,14,17H,4-5,13H2,1-3H3
InChIKeySKUUHKSUYYCSHB-UHFFFAOYSA-N
MW369.89 g/mol
LogP5.72
Rot. Bonds6

About ethyl 2-[[1-(4-chlorophenyl)-2-methylindol-6-yl]methyl]butanoate

ethyl 2-[[1-(4-chlorophenyl)-2-methylindol-6-yl]methyl]butanoate (PubChem CID 156677927) has the molecular formula C22H24ClNO2 and a molecular weight of 369.89 g/mol. Its IUPAC name is ethyl 2-[[1-(4-chlorophenyl)-2-methylindol-6-yl]methyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[[1-(4-chlorophenyl)-2-methylindol-6-yl]methyl]butanoate
PubChem CID156677927
Molecular FormulaC22H24ClNO2
Molecular Weight369.89 g/mol
Exact Mass369.15
IUPAC Nameethyl 2-[[1-(4-chlorophenyl)-2-methylindol-6-yl]methyl]butanoate
SMILESCCOC(=O)C(CC)Cc1ccc2cc(C)n(-c3ccc(Cl)cc3)c2c1
InChIInChI=1S/C22H24ClNO2/c1-4-17(22(25)26-5-2)13-16-6-7-18-12-15(3)24(21(18)14-16)20-10-8-19(23)9-11-20/h6-12,14,17H,4-5,13H2,1-3H3
InChIKeySKUUHKSUYYCSHB-UHFFFAOYSA-N
XLogP5.72
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.89
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(4-chlorophenyl)-2-methylindol-6-yl]methyl]butanoate?
The IUPAC name of ethyl 2-[[1-(4-chlorophenyl)-2-methylindol-6-yl]methyl]butanoate (CID 156677927) is ethyl 2-[[1-(4-chlorophenyl)-2-methylindol-6-yl]methyl]butanoate.
What is the SMILES notation for ethyl 2-[[1-(4-chlorophenyl)-2-methylindol-6-yl]methyl]butanoate?
The canonical SMILES for ethyl 2-[[1-(4-chlorophenyl)-2-methylindol-6-yl]methyl]butanoate is CCOC(=O)C(CC)Cc1ccc2cc(C)n(-c3ccc(Cl)cc3)c2c1.
What is the InChIKey of ethyl 2-[[1-(4-chlorophenyl)-2-methylindol-6-yl]methyl]butanoate?
The InChIKey is SKUUHKSUYYCSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO2/c1-4-17(22(25)26-5-2)13-16-6-7-18-12-15(3)24(21(18)14-16)20-10-8-19(23)9-11-20/h6-12,14,17H,4-5,13H2,1-3H3.
What are the key properties of ethyl 2-[[1-(4-chlorophenyl)-2-methylindol-6-yl]methyl]butanoate?
ethyl 2-[[1-(4-chlorophenyl)-2-methylindol-6-yl]methyl]butanoate has a molecular weight of 369.89 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(4-chlorophenyl)-2-methylindol-6-yl]methyl]butanoate is sourced from PubChem (CID 156677927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).