3,7-diethyl-1-(3-hydroxypropyl)indole-5-carboxylic acid

C16H21NO3 — CID 83945897

IUPAC3,7-diethyl-1-(3-hydroxypropyl)indole-5-carboxylic acid
SMILESCCc1cn(CCCO)c2c(CC)cc(C(=O)O)cc12
InChIInChI=1S/C16H21NO3/c1-3-11-8-13(16(19)20)9-14-12(4-2)10-17(15(11)14)6-5-7-18/h8-10,18H,3-7H2,1-2H3,(H,19,20)
InChIKeyHLVNUHCXJFQMBB-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.85
Rot. Bonds6

About 3,7-diethyl-1-(3-hydroxypropyl)indole-5-carboxylic acid

3,7-diethyl-1-(3-hydroxypropyl)indole-5-carboxylic acid (PubChem CID 83945897) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3,7-diethyl-1-(3-hydroxypropyl)indole-5-carboxylic acid.

Molecular Properties

Compound Name3,7-diethyl-1-(3-hydroxypropyl)indole-5-carboxylic acid
PubChem CID83945897
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3,7-diethyl-1-(3-hydroxypropyl)indole-5-carboxylic acid
SMILESCCc1cn(CCCO)c2c(CC)cc(C(=O)O)cc12
InChIInChI=1S/C16H21NO3/c1-3-11-8-13(16(19)20)9-14-12(4-2)10-17(15(11)14)6-5-7-18/h8-10,18H,3-7H2,1-2H3,(H,19,20)
InChIKeyHLVNUHCXJFQMBB-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-aminoethyl)-3,7-diethylindole-5-carboxylic acid
CID 83945917
3-(2-aminoethyl)-7-ethyl-1-(2-hydroxyethyl)indole-5-carboxylic acid
CID 83945854
1,3-bis(2-aminoethyl)-7-ethylindole-5-carboxylic acid
CID 83945927
7-ethyl-1-(2-hydroxyethyl)-3-(2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid
CID 83947876
1-butyl-7-ethyl-3-propan-2-ylindole-5-carboxylic acid
CID 83945892
7-tert-butyl-3-ethyl-1-propylindole-5-carboxylic acid
CID 83945594
1-(3-hydroxypropyl)-3-methyl-7-propan-2-ylindole-5-carboxylic acid
CID 83945803
1-(2-aminoethyl)-7-tert-butyl-3-ethylindole-5-carboxylic acid
CID 83945644
3-acetyl-1,7-diethylindole-5-carboxylic acid
CID 83947871
3-(2-aminoethyl)-7-ethyl-1-(3-hydroxypropyl)-2-methylindole-5-carboxylic acid
CID 83964261
1,3-dibutyl-7-tert-butylindole-5-carboxylic acid
CID 83945621
1-butyl-3,5-diethylindole-7-carboxylic acid
CID 83946172

Frequently Asked Questions

What is the IUPAC name of 3,7-diethyl-1-(3-hydroxypropyl)indole-5-carboxylic acid?
The IUPAC name of 3,7-diethyl-1-(3-hydroxypropyl)indole-5-carboxylic acid (CID 83945897) is 3,7-diethyl-1-(3-hydroxypropyl)indole-5-carboxylic acid.
What is the SMILES notation for 3,7-diethyl-1-(3-hydroxypropyl)indole-5-carboxylic acid?
The canonical SMILES for 3,7-diethyl-1-(3-hydroxypropyl)indole-5-carboxylic acid is CCc1cn(CCCO)c2c(CC)cc(C(=O)O)cc12.
What is the InChIKey of 3,7-diethyl-1-(3-hydroxypropyl)indole-5-carboxylic acid?
The InChIKey is HLVNUHCXJFQMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-11-8-13(16(19)20)9-14-12(4-2)10-17(15(11)14)6-5-7-18/h8-10,18H,3-7H2,1-2H3,(H,19,20).
What are the key properties of 3,7-diethyl-1-(3-hydroxypropyl)indole-5-carboxylic acid?
3,7-diethyl-1-(3-hydroxypropyl)indole-5-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diethyl-1-(3-hydroxypropyl)indole-5-carboxylic acid is sourced from PubChem (CID 83945897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).