3-butyl-1-(2-hydroxyethyl)-6-methylindole-5-carboxylic acid

C16H21NO3 — CID 83963392

IUPAC3-butyl-1-(2-hydroxyethyl)-6-methylindole-5-carboxylic acid
SMILESCCCCc1cn(CCO)c2cc(C)c(C(=O)O)cc12
InChIInChI=1S/C16H21NO3/c1-3-4-5-12-10-17(6-7-18)15-8-11(2)13(16(19)20)9-14(12)15/h8-10,18H,3-7H2,1-2H3,(H,19,20)
InChIKeyKTMIILPKXCJUEN-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.98
Rot. Bonds6

About 3-butyl-1-(2-hydroxyethyl)-6-methylindole-5-carboxylic acid

3-butyl-1-(2-hydroxyethyl)-6-methylindole-5-carboxylic acid (PubChem CID 83963392) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-butyl-1-(2-hydroxyethyl)-6-methylindole-5-carboxylic acid.

Molecular Properties

Compound Name3-butyl-1-(2-hydroxyethyl)-6-methylindole-5-carboxylic acid
PubChem CID83963392
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-butyl-1-(2-hydroxyethyl)-6-methylindole-5-carboxylic acid
SMILESCCCCc1cn(CCO)c2cc(C)c(C(=O)O)cc12
InChIInChI=1S/C16H21NO3/c1-3-4-5-12-10-17(6-7-18)15-8-11(2)13(16(19)20)9-14(12)15/h8-10,18H,3-7H2,1-2H3,(H,19,20)
InChIKeyKTMIILPKXCJUEN-UHFFFAOYSA-N
XLogP2.98
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-aminopropyl)-1-(2-hydroxyethyl)-6-methylindole-5-carboxylic acid
CID 83963394
1-(2-hydroxyethyl)-6-methyl-3-(2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid
CID 83946955
1-(3-hydroxypropyl)-6-methyl-3-(2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid
CID 83946979
1-(2-hydroxyethyl)-5,6-dimethylindole-3-carboxylic acid
CID 83947394
1-butyl-5-methyl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid
CID 83947013
1,6-dimethyl-3-propylindole-5-carboxylic acid
CID 83963400
1,3-diethyl-6-methylindole-5-carboxylic acid
CID 83963376
3-(5,6-dimethyl-1-propylindol-3-yl)propan-1-ol
CID 83944350
3-butyl-5-methyl-1-propan-2-ylindole-6-carboxylic acid
CID 83963529
3-butyl-1-propylindole-6-carboxylic acid
CID 83946604
3-(1-butyl-6-chloro-5-methylindol-3-yl)propan-1-ol
CID 83944419
3-butyl-1-(3-hydroxypropyl)-2,5-dimethylindole-6-carboxylic acid
CID 83963944

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-(2-hydroxyethyl)-6-methylindole-5-carboxylic acid?
The IUPAC name of 3-butyl-1-(2-hydroxyethyl)-6-methylindole-5-carboxylic acid (CID 83963392) is 3-butyl-1-(2-hydroxyethyl)-6-methylindole-5-carboxylic acid.
What is the SMILES notation for 3-butyl-1-(2-hydroxyethyl)-6-methylindole-5-carboxylic acid?
The canonical SMILES for 3-butyl-1-(2-hydroxyethyl)-6-methylindole-5-carboxylic acid is CCCCc1cn(CCO)c2cc(C)c(C(=O)O)cc12.
What is the InChIKey of 3-butyl-1-(2-hydroxyethyl)-6-methylindole-5-carboxylic acid?
The InChIKey is KTMIILPKXCJUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-4-5-12-10-17(6-7-18)15-8-11(2)13(16(19)20)9-14(12)15/h8-10,18H,3-7H2,1-2H3,(H,19,20).
What are the key properties of 3-butyl-1-(2-hydroxyethyl)-6-methylindole-5-carboxylic acid?
3-butyl-1-(2-hydroxyethyl)-6-methylindole-5-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-(2-hydroxyethyl)-6-methylindole-5-carboxylic acid is sourced from PubChem (CID 83963392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).