1,3-bis(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid

C17H23NO4 — CID 83964764

IUPAC1,3-bis(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid
SMILESCc1ccc2c(CCCO)c(C)n(CCCO)c2c1C(=O)O
InChIInChI=1S/C17H23NO4/c1-11-6-7-14-13(5-3-9-19)12(2)18(8-4-10-20)16(14)15(11)17(21)22/h6-7,19-20H,3-5,8-10H2,1-2H3,(H,21,22)
InChIKeyONOSRSJRFPAERU-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.26
Rot. Bonds7

About 1,3-bis(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid

1,3-bis(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid (PubChem CID 83964764) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 1,3-bis(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid.

Molecular Properties

Compound Name1,3-bis(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid
PubChem CID83964764
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name1,3-bis(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid
SMILESCc1ccc2c(CCCO)c(C)n(CCCO)c2c1C(=O)O
InChIInChI=1S/C17H23NO4/c1-11-6-7-14-13(5-3-9-19)12(2)18(8-4-10-20)16(14)15(11)17(21)22/h6-7,19-20H,3-5,8-10H2,1-2H3,(H,21,22)
InChIKeyONOSRSJRFPAERU-UHFFFAOYSA-N
XLogP2.26
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,3-bis(3-hydroxypropyl)-2,6-dimethylindole-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

1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid
CID 83964701
3-(2-aminoethyl)-1-(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid
CID 83964766
1-(3-hydroxypropyl)-2,3,6-trimethylindole-7-carboxylic acid
CID 83964760
1-(3-aminopropyl)-3-butyl-2,6-dimethylindole-7-carboxylic acid
CID 83964774
1-butyl-3-ethyl-2,6-dimethylindole-7-carboxylic acid
CID 83964747
1-(3-hydroxypropyl)-3,6-dimethylindole-7-carboxylic acid
CID 83946407
1-butyl-2,3,6-trimethylindole-7-carboxylic acid
CID 83964750
3-(3-hydroxypropyl)-1,6-dimethylindole-7-carboxylic acid
CID 83946348
1-butyl-3-(3-hydroxypropyl)-2,7-dimethylindole-5-carboxylic acid
CID 83964347
3-(3-aminopropyl)-1-(3-hydroxypropyl)-6-methylindole-7-carboxylic acid
CID 83946411
1-ethyl-3-formyl-2,6-dimethylindole-7-carboxylic acid
CID 83947324
3-(2-aminoethyl)-2,6-dimethyl-1-propan-2-ylindole-7-carboxylic acid
CID 83964746

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid?
The IUPAC name of 1,3-bis(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid (CID 83964764) is 1,3-bis(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid.
What is the SMILES notation for 1,3-bis(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid?
The canonical SMILES for 1,3-bis(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid is Cc1ccc2c(CCCO)c(C)n(CCCO)c2c1C(=O)O.
What is the InChIKey of 1,3-bis(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid?
The InChIKey is ONOSRSJRFPAERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-11-6-7-14-13(5-3-9-19)12(2)18(8-4-10-20)16(14)15(11)17(21)22/h6-7,19-20H,3-5,8-10H2,1-2H3,(H,21,22).
What are the key properties of 1,3-bis(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid?
1,3-bis(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 2.26, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid is sourced from PubChem (CID 83964764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).