1-(3-hydroxypropyl)-2,5-dimethyl-3-propan-2-ylindole-7-carboxylic acid

C17H23NO3 — CID 83964458

IUPAC1-(3-hydroxypropyl)-2,5-dimethyl-3-propan-2-ylindole-7-carboxylic acid
SMILESCc1cc(C(=O)O)c2c(c1)c(C(C)C)c(C)n2CCCO
InChIInChI=1S/C17H23NO3/c1-10(2)15-12(4)18(6-5-7-19)16-13(15)8-11(3)9-14(16)17(20)21/h8-10,19H,5-7H2,1-4H3,(H,20,21)
InChIKeyISLZVMHGYXNOIW-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.46
Rot. Bonds5

About 1-(3-hydroxypropyl)-2,5-dimethyl-3-propan-2-ylindole-7-carboxylic acid

1-(3-hydroxypropyl)-2,5-dimethyl-3-propan-2-ylindole-7-carboxylic acid (PubChem CID 83964458) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-2,5-dimethyl-3-propan-2-ylindole-7-carboxylic acid.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-2,5-dimethyl-3-propan-2-ylindole-7-carboxylic acid
PubChem CID83964458
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name1-(3-hydroxypropyl)-2,5-dimethyl-3-propan-2-ylindole-7-carboxylic acid
SMILESCc1cc(C(=O)O)c2c(c1)c(C(C)C)c(C)n2CCCO
InChIInChI=1S/C17H23NO3/c1-10(2)15-12(4)18(6-5-7-19)16-13(15)8-11(3)9-14(16)17(20)21/h8-10,19H,5-7H2,1-4H3,(H,20,21)
InChIKeyISLZVMHGYXNOIW-UHFFFAOYSA-N
XLogP3.46
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.46
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

1-(3-aminopropyl)-3-(1-hydroxyethyl)-2,5-dimethylindole-7-carboxylic acid
CID 83964464
1-(3-hydroxypropyl)-2-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid
CID 83964145
1-ethyl-3-(1-hydroxyethyl)-2,5-dimethylindole-7-carboxylic acid
CID 83964382
1-(3-hydroxypropyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83944307
2,3,5-trimethyl-1-propylindole-7-carboxylic acid
CID 83964415
3-acetyl-1-(3-hydroxypropyl)-5-methylindole-7-carboxylic acid
CID 83947954
1-(3-hydroxypropyl)-2-methyl-3-propan-2-ylindole-4-carboxylic acid
CID 83964043
7-tert-butyl-1-(2-hydroxyethyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83963791
3-formyl-2,5-dimethyl-1-propylindole-7-carboxylic acid
CID 83947261
1-(3-aminopropyl)-7-ethyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83964267
1-butyl-5-ethyl-3-(3-hydroxypropyl)-2-methylindole-7-carboxylic acid
CID 83964551
1-(3-aminopropyl)-2,5-dimethyl-3-propan-2-ylindole-6-carboxylic acid
CID 83963953

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-2,5-dimethyl-3-propan-2-ylindole-7-carboxylic acid?
The IUPAC name of 1-(3-hydroxypropyl)-2,5-dimethyl-3-propan-2-ylindole-7-carboxylic acid (CID 83964458) is 1-(3-hydroxypropyl)-2,5-dimethyl-3-propan-2-ylindole-7-carboxylic acid.
What is the SMILES notation for 1-(3-hydroxypropyl)-2,5-dimethyl-3-propan-2-ylindole-7-carboxylic acid?
The canonical SMILES for 1-(3-hydroxypropyl)-2,5-dimethyl-3-propan-2-ylindole-7-carboxylic acid is Cc1cc(C(=O)O)c2c(c1)c(C(C)C)c(C)n2CCCO.
What is the InChIKey of 1-(3-hydroxypropyl)-2,5-dimethyl-3-propan-2-ylindole-7-carboxylic acid?
The InChIKey is ISLZVMHGYXNOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-10(2)15-12(4)18(6-5-7-19)16-13(15)8-11(3)9-14(16)17(20)21/h8-10,19H,5-7H2,1-4H3,(H,20,21).
What are the key properties of 1-(3-hydroxypropyl)-2,5-dimethyl-3-propan-2-ylindole-7-carboxylic acid?
1-(3-hydroxypropyl)-2,5-dimethyl-3-propan-2-ylindole-7-carboxylic acid has a molecular weight of 289.38 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-2,5-dimethyl-3-propan-2-ylindole-7-carboxylic acid is sourced from PubChem (CID 83964458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).