3-butyl-7-ethyl-1-(2-hydroxyethyl)-2-methylindole-5-carboxylic acid

C18H25NO3 — CID 83964195

IUPAC3-butyl-7-ethyl-1-(2-hydroxyethyl)-2-methylindole-5-carboxylic acid
SMILESCCCCc1c(C)n(CCO)c2c(CC)cc(C(=O)O)cc12
InChIInChI=1S/C18H25NO3/c1-4-6-7-15-12(3)19(8-9-20)17-13(5-2)10-14(18(21)22)11-16(15)17/h10-11,20H,4-9H2,1-3H3,(H,21,22)
InChIKeyQSIUDYCXWSXZSE-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.55
Rot. Bonds7

About 3-butyl-7-ethyl-1-(2-hydroxyethyl)-2-methylindole-5-carboxylic acid

3-butyl-7-ethyl-1-(2-hydroxyethyl)-2-methylindole-5-carboxylic acid (PubChem CID 83964195) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 3-butyl-7-ethyl-1-(2-hydroxyethyl)-2-methylindole-5-carboxylic acid.

Molecular Properties

Compound Name3-butyl-7-ethyl-1-(2-hydroxyethyl)-2-methylindole-5-carboxylic acid
PubChem CID83964195
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name3-butyl-7-ethyl-1-(2-hydroxyethyl)-2-methylindole-5-carboxylic acid
SMILESCCCCc1c(C)n(CCO)c2c(CC)cc(C(=O)O)cc12
InChIInChI=1S/C18H25NO3/c1-4-6-7-15-12(3)19(8-9-20)17-13(5-2)10-14(18(21)22)11-16(15)17/h10-11,20H,4-9H2,1-3H3,(H,21,22)
InChIKeyQSIUDYCXWSXZSE-UHFFFAOYSA-N
XLogP3.55
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminoethyl)-7-ethyl-1-(3-hydroxypropyl)-2-methylindole-5-carboxylic acid
CID 83964261
1-butyl-3-(3-hydroxypropyl)-2,7-dimethylindole-5-carboxylic acid
CID 83964347
3-butyl-5-ethyl-1-(2-hydroxyethyl)-2-methylindole-7-carboxylic acid
CID 83964499
1-(3-aminopropyl)-3,7-diethyl-2-methylindole-5-carboxylic acid
CID 83964262
3-(3-aminopropyl)-7-tert-butyl-1-(2-hydroxyethyl)-2-methylindole-5-carboxylic acid
CID 83963793
1,3-dibutyl-2-methylindole-5-carboxylic acid
CID 83944299
1-butyl-5-ethyl-3-(3-hydroxypropyl)-2-methylindole-7-carboxylic acid
CID 83964551
1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2-methylindole-5-carboxylic acid
CID 83944682
1-(3-aminopropyl)-2-methyl-7-propan-2-yl-3-propylindole-5-carboxylic acid
CID 83964163
1-(3-aminopropyl)-7-ethyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83964267
5-tert-butyl-1-(3-hydroxypropyl)-2-methyl-3-propylindole-7-carboxylic acid
CID 83963755
3,7-diethyl-1-(3-hydroxypropyl)indole-5-carboxylic acid
CID 83945897

Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-ethyl-1-(2-hydroxyethyl)-2-methylindole-5-carboxylic acid?
The IUPAC name of 3-butyl-7-ethyl-1-(2-hydroxyethyl)-2-methylindole-5-carboxylic acid (CID 83964195) is 3-butyl-7-ethyl-1-(2-hydroxyethyl)-2-methylindole-5-carboxylic acid.
What is the SMILES notation for 3-butyl-7-ethyl-1-(2-hydroxyethyl)-2-methylindole-5-carboxylic acid?
The canonical SMILES for 3-butyl-7-ethyl-1-(2-hydroxyethyl)-2-methylindole-5-carboxylic acid is CCCCc1c(C)n(CCO)c2c(CC)cc(C(=O)O)cc12.
What is the InChIKey of 3-butyl-7-ethyl-1-(2-hydroxyethyl)-2-methylindole-5-carboxylic acid?
The InChIKey is QSIUDYCXWSXZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-4-6-7-15-12(3)19(8-9-20)17-13(5-2)10-14(18(21)22)11-16(15)17/h10-11,20H,4-9H2,1-3H3,(H,21,22).
What are the key properties of 3-butyl-7-ethyl-1-(2-hydroxyethyl)-2-methylindole-5-carboxylic acid?
3-butyl-7-ethyl-1-(2-hydroxyethyl)-2-methylindole-5-carboxylic acid has a molecular weight of 303.40 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-ethyl-1-(2-hydroxyethyl)-2-methylindole-5-carboxylic acid is sourced from PubChem (CID 83964195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).