3-(3-hydroxypropyl)-2,7-dimethyl-1H-indole-5-carboxylic acid

C14H17NO3 — CID 83964611

IUPAC3-(3-hydroxypropyl)-2,7-dimethyl-1H-indole-5-carboxylic acid
SMILESCc1[nH]c2c(C)cc(C(=O)O)cc2c1CCCO
InChIInChI=1S/C14H17NO3/c1-8-6-10(14(17)18)7-12-11(4-3-5-16)9(2)15-13(8)12/h6-7,15-16H,3-5H2,1-2H3,(H,17,18)
InChIKeyAPRWGRRAYOBZHS-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.41
Rot. Bonds4

About 3-(3-hydroxypropyl)-2,7-dimethyl-1H-indole-5-carboxylic acid

3-(3-hydroxypropyl)-2,7-dimethyl-1H-indole-5-carboxylic acid (PubChem CID 83964611) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 3-(3-hydroxypropyl)-2,7-dimethyl-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-hydroxypropyl)-2,7-dimethyl-1H-indole-5-carboxylic acid
PubChem CID83964611
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name3-(3-hydroxypropyl)-2,7-dimethyl-1H-indole-5-carboxylic acid
SMILESCc1[nH]c2c(C)cc(C(=O)O)cc2c1CCCO
InChIInChI=1S/C14H17NO3/c1-8-6-10(14(17)18)7-12-11(4-3-5-16)9(2)15-13(8)12/h6-7,15-16H,3-5H2,1-2H3,(H,17,18)
InChIKeyAPRWGRRAYOBZHS-UHFFFAOYSA-N
XLogP2.41
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropyl)-2,7-dimethyl-1H-indole-5-carboxylic acid?
The IUPAC name of 3-(3-hydroxypropyl)-2,7-dimethyl-1H-indole-5-carboxylic acid (CID 83964611) is 3-(3-hydroxypropyl)-2,7-dimethyl-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-(3-hydroxypropyl)-2,7-dimethyl-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-(3-hydroxypropyl)-2,7-dimethyl-1H-indole-5-carboxylic acid is Cc1[nH]c2c(C)cc(C(=O)O)cc2c1CCCO.
What is the InChIKey of 3-(3-hydroxypropyl)-2,7-dimethyl-1H-indole-5-carboxylic acid?
The InChIKey is APRWGRRAYOBZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-8-6-10(14(17)18)7-12-11(4-3-5-16)9(2)15-13(8)12/h6-7,15-16H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 3-(3-hydroxypropyl)-2,7-dimethyl-1H-indole-5-carboxylic acid?
3-(3-hydroxypropyl)-2,7-dimethyl-1H-indole-5-carboxylic acid has a molecular weight of 247.29 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropyl)-2,7-dimethyl-1H-indole-5-carboxylic acid is sourced from PubChem (CID 83964611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).