1-(3-hydroxypropyl)-5,6-dimethoxyindole-3-carboxylic acid

C14H17NO5 — CID 83947486

IUPAC1-(3-hydroxypropyl)-5,6-dimethoxyindole-3-carboxylic acid
SMILESCOc1cc2c(C(=O)O)cn(CCCO)c2cc1OC
InChIInChI=1S/C14H17NO5/c1-19-12-6-9-10(14(17)18)8-15(4-3-5-16)11(9)7-13(12)20-2/h6-8,16H,3-5H2,1-2H3,(H,17,18)
InChIKeyKMAXFEWWGRWYNJ-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.74
Rot. Bonds6

About 1-(3-hydroxypropyl)-5,6-dimethoxyindole-3-carboxylic acid

1-(3-hydroxypropyl)-5,6-dimethoxyindole-3-carboxylic acid (PubChem CID 83947486) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-5,6-dimethoxyindole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-5,6-dimethoxyindole-3-carboxylic acid
PubChem CID83947486
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name1-(3-hydroxypropyl)-5,6-dimethoxyindole-3-carboxylic acid
SMILESCOc1cc2c(C(=O)O)cn(CCCO)c2cc1OC
InChIInChI=1S/C14H17NO5/c1-19-12-6-9-10(14(17)18)8-15(4-3-5-16)11(9)7-13(12)20-2/h6-8,16H,3-5H2,1-2H3,(H,17,18)
InChIKeyKMAXFEWWGRWYNJ-UHFFFAOYSA-N
XLogP1.74
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(3-hydroxypropyl)-5,6-dimethoxyindole-3-carboxylate
CID 83947485
5,6-dimethoxy-1-(2-methoxyethyl)indole-3-carboxylic acid
CID 66973768
3-acetyl-1-(3-hydroxypropyl)-5-methylindole-6-carboxylic acid
CID 83947015
1-(2-hydroxyethyl)-5,6-dimethylindole-3-carboxylic acid
CID 83947394
3-formyl-1-(3-hydroxypropyl)-5-methylindole-6-carboxylic acid
CID 83947017
methyl 5-bromo-1-(3-hydroxypropyl)indole-3-carboxylate
CID 83948124
2-[3-(3-hydroxypropyl)-5,6-dimethoxyindol-1-yl]acetic acid
CID 83944581
6-methoxy-1-propylindole-3-carboxylic acid
CID 53418823
2-[1-(3-aminopropyl)-5,6-dimethoxyindol-3-yl]acetic acid
CID 83944609
[1-(6-hydroxyhexyl)-6-methoxyindol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 45270426
methyl 5-ethyl-1-(3-hydroxypropyl)indole-3-carboxylate
CID 83947740
6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylic acid
CID 3566558

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-5,6-dimethoxyindole-3-carboxylic acid?
The IUPAC name of 1-(3-hydroxypropyl)-5,6-dimethoxyindole-3-carboxylic acid (CID 83947486) is 1-(3-hydroxypropyl)-5,6-dimethoxyindole-3-carboxylic acid.
What is the SMILES notation for 1-(3-hydroxypropyl)-5,6-dimethoxyindole-3-carboxylic acid?
The canonical SMILES for 1-(3-hydroxypropyl)-5,6-dimethoxyindole-3-carboxylic acid is COc1cc2c(C(=O)O)cn(CCCO)c2cc1OC.
What is the InChIKey of 1-(3-hydroxypropyl)-5,6-dimethoxyindole-3-carboxylic acid?
The InChIKey is KMAXFEWWGRWYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-19-12-6-9-10(14(17)18)8-15(4-3-5-16)11(9)7-13(12)20-2/h6-8,16H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 1-(3-hydroxypropyl)-5,6-dimethoxyindole-3-carboxylic acid?
1-(3-hydroxypropyl)-5,6-dimethoxyindole-3-carboxylic acid has a molecular weight of 279.29 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-5,6-dimethoxyindole-3-carboxylic acid is sourced from PubChem (CID 83947486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).