2-(5,6-diethoxy-3-formylindol-1-yl)acetic acid

C15H17NO5 — CID 83947517

IUPAC2-(5,6-diethoxy-3-formylindol-1-yl)acetic acid
SMILESCCOc1cc2c(C=O)cn(CC(=O)O)c2cc1OCC
InChIInChI=1S/C15H17NO5/c1-3-20-13-5-11-10(9-17)7-16(8-15(18)19)12(11)6-14(13)21-4-2/h5-7,9H,3-4,8H2,1-2H3,(H,18,19)
InChIKeyXGNQQSYEDJPHPP-UHFFFAOYSA-N
MW291.30 g/mol
LogP2.34
Rot. Bonds7

About 2-(5,6-diethoxy-3-formylindol-1-yl)acetic acid

2-(5,6-diethoxy-3-formylindol-1-yl)acetic acid (PubChem CID 83947517) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 2-(5,6-diethoxy-3-formylindol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(5,6-diethoxy-3-formylindol-1-yl)acetic acid
PubChem CID83947517
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name2-(5,6-diethoxy-3-formylindol-1-yl)acetic acid
SMILESCCOc1cc2c(C=O)cn(CC(=O)O)c2cc1OCC
InChIInChI=1S/C15H17NO5/c1-3-20-13-5-11-10(9-17)7-16(8-15(18)19)12(11)6-14(13)21-4-2/h5-7,9H,3-4,8H2,1-2H3,(H,18,19)
InChIKeyXGNQQSYEDJPHPP-UHFFFAOYSA-N
XLogP2.34
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(5,6-diethoxy-3-propylindol-1-yl)acetic acid
CID 83944711
2-[3-(3-aminopropyl)-5,6-diethoxyindol-1-yl]acetic acid
CID 83944715
2-(5,6-diethoxyindol-1-yl)acetic acid
CID 83944709
3-formyl-5-methyl-1-propylindole-6-carboxylic acid
CID 83947002
1-benzyl-5,6-dimethoxyindole-3-carbaldehyde
CID 54532101
6-acetyloxy-7-ethoxy-1-ethyl-4-oxoquinoline-3-carboxylic acid
CID 12873148
4,5-diethoxy-2-hydroxybenzaldehyde
CID 22039093
2-(4-ethoxyindol-1-yl)acetic acid
CID 83162473
2-[3-(3-hydroxypropyl)-5,6-dimethoxyindol-1-yl]acetic acid
CID 83944581
ethyl 2-(6,7-diethoxy-4-oxoquinolin-1-yl)acetate
CID 50877332
3-ethoxy-4-formylbenzoic acid
CID 21100742
2-(5,6-diethoxy-3-methylindol-1-yl)ethanol
CID 83944699

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-diethoxy-3-formylindol-1-yl)acetic acid?
The IUPAC name of 2-(5,6-diethoxy-3-formylindol-1-yl)acetic acid (CID 83947517) is 2-(5,6-diethoxy-3-formylindol-1-yl)acetic acid.
What is the SMILES notation for 2-(5,6-diethoxy-3-formylindol-1-yl)acetic acid?
The canonical SMILES for 2-(5,6-diethoxy-3-formylindol-1-yl)acetic acid is CCOc1cc2c(C=O)cn(CC(=O)O)c2cc1OCC.
What is the InChIKey of 2-(5,6-diethoxy-3-formylindol-1-yl)acetic acid?
The InChIKey is XGNQQSYEDJPHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-3-20-13-5-11-10(9-17)7-16(8-15(18)19)12(11)6-14(13)21-4-2/h5-7,9H,3-4,8H2,1-2H3,(H,18,19).
What are the key properties of 2-(5,6-diethoxy-3-formylindol-1-yl)acetic acid?
2-(5,6-diethoxy-3-formylindol-1-yl)acetic acid has a molecular weight of 291.30 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-diethoxy-3-formylindol-1-yl)acetic acid is sourced from PubChem (CID 83947517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).