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

C19H27NO3 — CID 83964551

IUPAC1-butyl-5-ethyl-3-(3-hydroxypropyl)-2-methylindole-7-carboxylic acid
SMILESCCCCn1c(C)c(CCCO)c2cc(CC)cc(C(=O)O)c21
InChIInChI=1S/C19H27NO3/c1-4-6-9-20-13(3)15(8-7-10-21)16-11-14(5-2)12-17(18(16)20)19(22)23/h11-12,21H,4-10H2,1-3H3,(H,22,23)
InChIKeyMUYNOIWCDBCZBF-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.94
Rot. Bonds8

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

1-butyl-5-ethyl-3-(3-hydroxypropyl)-2-methylindole-7-carboxylic acid (PubChem CID 83964551) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-butyl-5-ethyl-3-(3-hydroxypropyl)-2-methylindole-7-carboxylic acid.

Molecular Properties

Compound Name1-butyl-5-ethyl-3-(3-hydroxypropyl)-2-methylindole-7-carboxylic acid
PubChem CID83964551
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name1-butyl-5-ethyl-3-(3-hydroxypropyl)-2-methylindole-7-carboxylic acid
SMILESCCCCn1c(C)c(CCCO)c2cc(CC)cc(C(=O)O)c21
InChIInChI=1S/C19H27NO3/c1-4-6-9-20-13(3)15(8-7-10-21)16-11-14(5-2)12-17(18(16)20)19(22)23/h11-12,21H,4-10H2,1-3H3,(H,22,23)
InChIKeyMUYNOIWCDBCZBF-UHFFFAOYSA-N
XLogP3.94
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-butyl-5-ethyl-3-(3-hydroxypropyl)-2-methylindole-7-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-butyl-5-ethyl-1-(2-hydroxyethyl)-2-methylindole-7-carboxylic acid
CID 83964499
1-butyl-3-(3-hydroxypropyl)-2,7-dimethylindole-5-carboxylic acid
CID 83964347
5-tert-butyl-1-(3-hydroxypropyl)-2-methyl-3-propylindole-7-carboxylic acid
CID 83963755
3-butyl-1-(3-hydroxypropyl)-2,5-dimethylindole-6-carboxylic acid
CID 83963944
1-(3-aminopropyl)-3-butyl-2-methyl-5-propan-2-ylindole-7-carboxylic acid
CID 83964669
3-butyl-7-ethyl-1-(2-hydroxyethyl)-2-methylindole-5-carboxylic acid
CID 83964195
2,3,5-trimethyl-1-propylindole-7-carboxylic acid
CID 83964415
1-(3-aminopropyl)-5-tert-butyl-2-methyl-3-propylindole-7-carboxylic acid
CID 83963762
1-butyl-3,5-diethylindole-7-carboxylic acid
CID 83946172
1-butyl-2,3-dimethylindole-7-carboxylic acid
CID 83963647
3-(2-aminoethyl)-7-ethyl-1-(3-hydroxypropyl)-2-methylindole-5-carboxylic acid
CID 83964261
1-(3-aminopropyl)-3-butyl-2-methylindole-7-carboxylic acid
CID 83963670

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-ethyl-3-(3-hydroxypropyl)-2-methylindole-7-carboxylic acid?
The IUPAC name of 1-butyl-5-ethyl-3-(3-hydroxypropyl)-2-methylindole-7-carboxylic acid (CID 83964551) is 1-butyl-5-ethyl-3-(3-hydroxypropyl)-2-methylindole-7-carboxylic acid.
What is the SMILES notation for 1-butyl-5-ethyl-3-(3-hydroxypropyl)-2-methylindole-7-carboxylic acid?
The canonical SMILES for 1-butyl-5-ethyl-3-(3-hydroxypropyl)-2-methylindole-7-carboxylic acid is CCCCn1c(C)c(CCCO)c2cc(CC)cc(C(=O)O)c21.
What is the InChIKey of 1-butyl-5-ethyl-3-(3-hydroxypropyl)-2-methylindole-7-carboxylic acid?
The InChIKey is MUYNOIWCDBCZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-4-6-9-20-13(3)15(8-7-10-21)16-11-14(5-2)12-17(18(16)20)19(22)23/h11-12,21H,4-10H2,1-3H3,(H,22,23).
What are the key properties of 1-butyl-5-ethyl-3-(3-hydroxypropyl)-2-methylindole-7-carboxylic acid?
1-butyl-5-ethyl-3-(3-hydroxypropyl)-2-methylindole-7-carboxylic acid has a molecular weight of 317.43 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-ethyl-3-(3-hydroxypropyl)-2-methylindole-7-carboxylic acid is sourced from PubChem (CID 83964551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).