6-butyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carboxylic acid

C15H17NO4 — CID 83947501

IUPAC6-butyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carboxylic acid
SMILESCCCCn1cc(C(=O)O)c2cc3c(cc21)OCCO3
InChIInChI=1S/C15H17NO4/c1-2-3-4-16-9-11(15(17)18)10-7-13-14(8-12(10)16)20-6-5-19-13/h7-9H,2-6H2,1H3,(H,17,18)
InChIKeyIDGWOGXVKLAOJB-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.91
Rot. Bonds4

About 6-butyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carboxylic acid

6-butyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carboxylic acid (PubChem CID 83947501) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 6-butyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carboxylic acid.

Molecular Properties

Compound Name6-butyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carboxylic acid
PubChem CID83947501
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name6-butyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carboxylic acid
SMILESCCCCn1cc(C(=O)O)c2cc3c(cc21)OCCO3
InChIInChI=1S/C15H17NO4/c1-2-3-4-16-9-11(15(17)18)10-7-13-14(8-12(10)16)20-6-5-19-13/h7-9H,2-6H2,1H3,(H,17,18)
InChIKeyIDGWOGXVKLAOJB-UHFFFAOYSA-N
XLogP2.91
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carboxylic acid
CID 83947489
5-octyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid
CID 142567545
3-(8-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indol-6-yl)propan-1-amine
CID 83948422
2-(8-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indol-6-yl)acetic acid
CID 83944642
1-butylpyrrolo[3,2-c]pyridine-3-carboxylic acid
CID 90178300
1-butyl-5-methyl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid
CID 83947013
1-(3-hydroxypropyl)-5,6-dimethoxyindole-3-carboxylic acid
CID 83947486
6-chloro-4-oxo-1-pentylquinoline-3-carboxylic acid
CID 23635151
6-methoxy-1-propylindole-3-carboxylic acid
CID 53418823
1-octyl-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid
CID 142567534
1-(2-hydroxyethyl)-5,6-dimethylindole-3-carboxylic acid
CID 83947394
methyl 2-[6-(2-aminoethyl)-2,3-dihydro-[1,4]dioxino[2,3-f]indol-8-yl]acetate
CID 83948430

Frequently Asked Questions

What is the IUPAC name of 6-butyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carboxylic acid?
The IUPAC name of 6-butyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carboxylic acid (CID 83947501) is 6-butyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carboxylic acid.
What is the SMILES notation for 6-butyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carboxylic acid?
The canonical SMILES for 6-butyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carboxylic acid is CCCCn1cc(C(=O)O)c2cc3c(cc21)OCCO3.
What is the InChIKey of 6-butyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carboxylic acid?
The InChIKey is IDGWOGXVKLAOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-2-3-4-16-9-11(15(17)18)10-7-13-14(8-12(10)16)20-6-5-19-13/h7-9H,2-6H2,1H3,(H,17,18).
What are the key properties of 6-butyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carboxylic acid?
6-butyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carboxylic acid has a molecular weight of 275.30 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carboxylic acid is sourced from PubChem (CID 83947501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).