3,7-dihydro-2H-[1,4]dioxino[2,3-e]indole-9-carboxylic acid;ethane

C13H15NO4 — CID 144996582

IUPAC3,7-dihydro-2H-[1,4]dioxino[2,3-e]indole-9-carboxylic acid;ethane
SMILESCC.O=C(O)c1c[nH]c2ccc3c(c12)OCCO3
InChIInChI=1S/C11H9NO4.C2H6/c13-11(14)6-5-12-7-1-2-8-10(9(6)7)16-4-3-15-8;1-2/h1-2,5,12H,3-4H2,(H,13,14);1-2H3
InChIKeyQAXYWUHHPCHGHY-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.66
Rot. Bonds1

About 3,7-dihydro-2H-[1,4]dioxino[2,3-e]indole-9-carboxylic acid;ethane

3,7-dihydro-2H-[1,4]dioxino[2,3-e]indole-9-carboxylic acid;ethane (PubChem CID 144996582) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3,7-dihydro-2H-[1,4]dioxino[2,3-e]indole-9-carboxylic acid;ethane.

Molecular Properties

Compound Name3,7-dihydro-2H-[1,4]dioxino[2,3-e]indole-9-carboxylic acid;ethane
PubChem CID144996582
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name3,7-dihydro-2H-[1,4]dioxino[2,3-e]indole-9-carboxylic acid;ethane
SMILESCC.O=C(O)c1c[nH]c2ccc3c(c12)OCCO3
InChIInChI=1S/C11H9NO4.C2H6/c13-11(14)6-5-12-7-1-2-8-10(9(6)7)16-4-3-15-8;1-2/h1-2,5,12H,3-4H2,(H,13,14);1-2H3
InChIKeyQAXYWUHHPCHGHY-UHFFFAOYSA-N
XLogP2.66
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3,7-dihydro-2H-[1,4]dioxino[2,3-e]indole-9-carboxylic acid;ethane with MolForge

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Related Compounds

ethane;9-methyl-3,7-dihydro-2H-[1,4]dioxino[2,3-e]indole
CID 145326203
9-oxo-2,6-dihydro-1H-furo[3,2-f]quinoline-8-carboxylic acid
CID 172700001
4-bromo-5-hydroxy-1H-indole-3-carboxylic acid
CID 84708642
4-methylsulfanyl-1H-indole-3-carboxylic acid
CID 83916577
4-oxo-1,5-dihydropyrrolo[3,2-c]pyridine-3-carboxylic acid
CID 53412873
6-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indole-3-carboxylic acid
CID 129225366
4-amino-5-bromo-1H-indole-3-carboxylic acid
CID 83671342
3,6,9,12-tetraoxatricyclo[6.4.2.02,7]tetradeca-1,7,13-triene
CID 54006719
6-fluoro-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CID 84668016
9-oxo-6H-thieno[2,3-f]quinoline-8-carboxylic acid
CID 58678000
8,11-dioxa-3,16-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaene-4,15-dicarboxylic acid
CID 101479910
2-oxa-4,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),4,6,8,11(15),12,16-heptaene-12-carboxylic acid
CID 151610243

Frequently Asked Questions

What is the IUPAC name of 3,7-dihydro-2H-[1,4]dioxino[2,3-e]indole-9-carboxylic acid;ethane?
The IUPAC name of 3,7-dihydro-2H-[1,4]dioxino[2,3-e]indole-9-carboxylic acid;ethane (CID 144996582) is 3,7-dihydro-2H-[1,4]dioxino[2,3-e]indole-9-carboxylic acid;ethane.
What is the SMILES notation for 3,7-dihydro-2H-[1,4]dioxino[2,3-e]indole-9-carboxylic acid;ethane?
The canonical SMILES for 3,7-dihydro-2H-[1,4]dioxino[2,3-e]indole-9-carboxylic acid;ethane is CC.O=C(O)c1c[nH]c2ccc3c(c12)OCCO3.
What is the InChIKey of 3,7-dihydro-2H-[1,4]dioxino[2,3-e]indole-9-carboxylic acid;ethane?
The InChIKey is QAXYWUHHPCHGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4.C2H6/c13-11(14)6-5-12-7-1-2-8-10(9(6)7)16-4-3-15-8;1-2/h1-2,5,12H,3-4H2,(H,13,14);1-2H3.
What are the key properties of 3,7-dihydro-2H-[1,4]dioxino[2,3-e]indole-9-carboxylic acid;ethane?
3,7-dihydro-2H-[1,4]dioxino[2,3-e]indole-9-carboxylic acid;ethane has a molecular weight of 249.27 g/mol, XLogP of 2.66, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dihydro-2H-[1,4]dioxino[2,3-e]indole-9-carboxylic acid;ethane is sourced from PubChem (CID 144996582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).