but-2-enedioic acid;(2S)-1-(2,3,7,8-tetrahydro-[1,4]dioxino[2,3-g]indol-9-yl)propan-2-amine

C17H22N2O6 — CID 69207488

IUPACbut-2-enedioic acid;(2S)-1-(2,3,7,8-tetrahydro-[1,4]dioxino[2,3-g]indol-9-yl)propan-2-amine
SMILESC[C@H](N)CN1CCc2ccc3c(c21)OCCO3.O=C(O)C=CC(=O)O
InChIInChI=1S/C13H18N2O2.C4H4O4/c1-9(14)8-15-5-4-10-2-3-11-13(12(10)15)17-7-6-16-11;5-3(6)1-2-4(7)8/h2-3,9H,4-8,14H2,1H3;1-2H,(H,5,6)(H,7,8)/t9-;/m0./s1
InChIKeyKYAXCHWUIJMLTE-FVGYRXGTSA-N
MW350.37 g/mol
LogP0.88
Rot. Bonds4

About but-2-enedioic acid;(2S)-1-(2,3,7,8-tetrahydro-[1,4]dioxino[2,3-g]indol-9-yl)propan-2-amine

but-2-enedioic acid;(2S)-1-(2,3,7,8-tetrahydro-[1,4]dioxino[2,3-g]indol-9-yl)propan-2-amine (PubChem CID 69207488) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is but-2-enedioic acid;(2S)-1-(2,3,7,8-tetrahydro-[1,4]dioxino[2,3-g]indol-9-yl)propan-2-amine.

Molecular Properties

Compound Namebut-2-enedioic acid;(2S)-1-(2,3,7,8-tetrahydro-[1,4]dioxino[2,3-g]indol-9-yl)propan-2-amine
PubChem CID69207488
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Namebut-2-enedioic acid;(2S)-1-(2,3,7,8-tetrahydro-[1,4]dioxino[2,3-g]indol-9-yl)propan-2-amine
SMILESC[C@H](N)CN1CCc2ccc3c(c21)OCCO3.O=C(O)C=CC(=O)O
InChIInChI=1S/C13H18N2O2.C4H4O4/c1-9(14)8-15-5-4-10-2-3-11-13(12(10)15)17-7-6-16-11;5-3(6)1-2-4(7)8/h2-3,9H,4-8,14H2,1H3;1-2H,(H,5,6)(H,7,8)/t9-;/m0./s1
InChIKeyKYAXCHWUIJMLTE-FVGYRXGTSA-N
XLogP0.88
TPSA122.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,3,7,8-tetrahydrofuro[2,3-g]indol-1-yl)propan-2-amine
CID 22282657
but-2-enedioic acid;1-(2,3,7,8-tetrahydrothieno[2,3-g]indol-1-yl)propan-2-amine
CID 70123978
(2S)-1-(6-bromo-2,3-dihydroindol-1-yl)propan-2-amine;(E)-but-2-enedioic acid
CID 23640916
but-2-enedioic acid;(2S)-1-(6-morpholin-4-yl-2,3-dihydroindol-1-yl)propan-2-amine
CID 70159458
1-(3,6,7,8-tetrahydro-2H-cyclopenta[g]indol-1-yl)propan-2-amine
CID 23400516
3-(7-amino-2,3-dihydroindol-1-yl)-2-methylpropanoic acid
CID 114456468
3-[1-(2-methylpropyl)-2,3-dihydroindol-7-yl]propanoic acid
CID 115105715
3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoic acid
CID 2868942
but-2-enedioic acid;(2S,7S)-6-methyl-3,10,13,15-tetraoxa-6-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),12(16),17-triene
CID 70404164
(E)-but-2-enedioic acid;4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
CID 162315615
2-amino-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-one
CID 84689622
2-amino-2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 117322810

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;(2S)-1-(2,3,7,8-tetrahydro-[1,4]dioxino[2,3-g]indol-9-yl)propan-2-amine?
The IUPAC name of but-2-enedioic acid;(2S)-1-(2,3,7,8-tetrahydro-[1,4]dioxino[2,3-g]indol-9-yl)propan-2-amine (CID 69207488) is but-2-enedioic acid;(2S)-1-(2,3,7,8-tetrahydro-[1,4]dioxino[2,3-g]indol-9-yl)propan-2-amine.
What is the SMILES notation for but-2-enedioic acid;(2S)-1-(2,3,7,8-tetrahydro-[1,4]dioxino[2,3-g]indol-9-yl)propan-2-amine?
The canonical SMILES for but-2-enedioic acid;(2S)-1-(2,3,7,8-tetrahydro-[1,4]dioxino[2,3-g]indol-9-yl)propan-2-amine is C[C@H](N)CN1CCc2ccc3c(c21)OCCO3.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;(2S)-1-(2,3,7,8-tetrahydro-[1,4]dioxino[2,3-g]indol-9-yl)propan-2-amine?
The InChIKey is KYAXCHWUIJMLTE-FVGYRXGTSA-N. The full InChI is InChI=1S/C13H18N2O2.C4H4O4/c1-9(14)8-15-5-4-10-2-3-11-13(12(10)15)17-7-6-16-11;5-3(6)1-2-4(7)8/h2-3,9H,4-8,14H2,1H3;1-2H,(H,5,6)(H,7,8)/t9-;/m0./s1.
What are the key properties of but-2-enedioic acid;(2S)-1-(2,3,7,8-tetrahydro-[1,4]dioxino[2,3-g]indol-9-yl)propan-2-amine?
but-2-enedioic acid;(2S)-1-(2,3,7,8-tetrahydro-[1,4]dioxino[2,3-g]indol-9-yl)propan-2-amine has a molecular weight of 350.37 g/mol, XLogP of 0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;(2S)-1-(2,3,7,8-tetrahydro-[1,4]dioxino[2,3-g]indol-9-yl)propan-2-amine is sourced from PubChem (CID 69207488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).