1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2-methylindole-5-carboxylic acid

C15H19NO4 — CID 83944682

IUPAC1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2-methylindole-5-carboxylic acid
SMILESCc1c(CCCO)c2cc(C(=O)O)ccc2n1CCO
InChIInChI=1S/C15H19NO4/c1-10-12(3-2-7-17)13-9-11(15(19)20)4-5-14(13)16(10)6-8-18/h4-5,9,17-18H,2-3,6-8H2,1H3,(H,19,20)
InChIKeyGUNGOSGCXPQMNB-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.57
Rot. Bonds6

About 1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2-methylindole-5-carboxylic acid

1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2-methylindole-5-carboxylic acid (PubChem CID 83944682) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2-methylindole-5-carboxylic acid.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2-methylindole-5-carboxylic acid
PubChem CID83944682
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2-methylindole-5-carboxylic acid
SMILESCc1c(CCCO)c2cc(C(=O)O)ccc2n1CCO
InChIInChI=1S/C15H19NO4/c1-10-12(3-2-7-17)13-9-11(15(19)20)4-5-14(13)16(10)6-8-18/h4-5,9,17-18H,2-3,6-8H2,1H3,(H,19,20)
InChIKeyGUNGOSGCXPQMNB-UHFFFAOYSA-N
XLogP1.57
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-dibutyl-2-methylindole-5-carboxylic acid
CID 83944299
3-(3-hydroxypropyl)-2-methyl-1-propan-2-ylindole-5-carboxylic acid
CID 83944291
1-(3-aminopropyl)-2-methyl-3-propylindole-5-carboxylic acid
CID 83944551
1-(5-hydroxypentyl)-2,3-dimethylindole-5-carboxylic acid
CID 62229225
1-(3-hydroxypropyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83944307
9-[6-(3,6-dicarboxycarbazol-9-yl)hexyl]carbazole-3,6-dicarboxylic acid
CID 53342508
1-butyl-3-(3-hydroxypropyl)-2,7-dimethylindole-5-carboxylic acid
CID 83964347
1-butyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83944298
3-butyl-1-(3-hydroxypropyl)-2,5-dimethylindole-6-carboxylic acid
CID 83963944
1-butyl-3-formyl-2-methylindole-5-carboxylic acid
CID 83947383
1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid
CID 83964701
3-butyl-7-ethyl-1-(2-hydroxyethyl)-2-methylindole-5-carboxylic acid
CID 83964195

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2-methylindole-5-carboxylic acid?
The IUPAC name of 1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2-methylindole-5-carboxylic acid (CID 83944682) is 1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2-methylindole-5-carboxylic acid.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2-methylindole-5-carboxylic acid?
The canonical SMILES for 1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2-methylindole-5-carboxylic acid is Cc1c(CCCO)c2cc(C(=O)O)ccc2n1CCO.
What is the InChIKey of 1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2-methylindole-5-carboxylic acid?
The InChIKey is GUNGOSGCXPQMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10-12(3-2-7-17)13-9-11(15(19)20)4-5-14(13)16(10)6-8-18/h4-5,9,17-18H,2-3,6-8H2,1H3,(H,19,20).
What are the key properties of 1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2-methylindole-5-carboxylic acid?
1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2-methylindole-5-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2-methylindole-5-carboxylic acid is sourced from PubChem (CID 83944682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).