(E)-but-2-enedioic acid;(2S)-1-[7-(3-methyl-1,2,4-oxadiazol-5-yl)furo[2,3-g]indazol-1-yl]propan-2-amine

C19H19N5O6 — CID 68854207

IUPAC(E)-but-2-enedioic acid;(2S)-1-[7-(3-methyl-1,2,4-oxadiazol-5-yl)furo[2,3-g]indazol-1-yl]propan-2-amine
SMILESCc1noc(-c2cc3c(ccc4cnn(C[C@H](C)N)c43)o2)n1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H15N5O2.C4H4O4/c1-8(16)7-20-14-10(6-17-20)3-4-12-11(14)5-13(21-12)15-18-9(2)19-22-15;5-3(6)1-2-4(7)8/h3-6,8H,7,16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t8-;/m0./s1
InChIKeyAXXLMISDDKTLLE-LOOJJACZSA-N
MW413.39 g/mol
LogP2.20
Rot. Bonds5

About (E)-but-2-enedioic acid;(2S)-1-[7-(3-methyl-1,2,4-oxadiazol-5-yl)furo[2,3-g]indazol-1-yl]propan-2-amine

(E)-but-2-enedioic acid;(2S)-1-[7-(3-methyl-1,2,4-oxadiazol-5-yl)furo[2,3-g]indazol-1-yl]propan-2-amine (PubChem CID 68854207) has the molecular formula C19H19N5O6 and a molecular weight of 413.39 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(2S)-1-[7-(3-methyl-1,2,4-oxadiazol-5-yl)furo[2,3-g]indazol-1-yl]propan-2-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(2S)-1-[7-(3-methyl-1,2,4-oxadiazol-5-yl)furo[2,3-g]indazol-1-yl]propan-2-amine
PubChem CID68854207
Molecular FormulaC19H19N5O6
Molecular Weight413.39 g/mol
Exact Mass413.13
IUPAC Name(E)-but-2-enedioic acid;(2S)-1-[7-(3-methyl-1,2,4-oxadiazol-5-yl)furo[2,3-g]indazol-1-yl]propan-2-amine
SMILESCc1noc(-c2cc3c(ccc4cnn(C[C@H](C)N)c43)o2)n1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H15N5O2.C4H4O4/c1-8(16)7-20-14-10(6-17-20)3-4-12-11(14)5-13(21-12)15-18-9(2)19-22-15;5-3(6)1-2-4(7)8/h3-6,8H,7,16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t8-;/m0./s1
InChIKeyAXXLMISDDKTLLE-LOOJJACZSA-N
XLogP2.20
TPSA170.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(2S)-1-[7-(3-methyl-1,2,4-oxadiazol-5-yl)furo[2,3-g]indazol-1-yl]propan-2-amine?
The IUPAC name of (E)-but-2-enedioic acid;(2S)-1-[7-(3-methyl-1,2,4-oxadiazol-5-yl)furo[2,3-g]indazol-1-yl]propan-2-amine (CID 68854207) is (E)-but-2-enedioic acid;(2S)-1-[7-(3-methyl-1,2,4-oxadiazol-5-yl)furo[2,3-g]indazol-1-yl]propan-2-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;(2S)-1-[7-(3-methyl-1,2,4-oxadiazol-5-yl)furo[2,3-g]indazol-1-yl]propan-2-amine?
The canonical SMILES for (E)-but-2-enedioic acid;(2S)-1-[7-(3-methyl-1,2,4-oxadiazol-5-yl)furo[2,3-g]indazol-1-yl]propan-2-amine is Cc1noc(-c2cc3c(ccc4cnn(C[C@H](C)N)c43)o2)n1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(2S)-1-[7-(3-methyl-1,2,4-oxadiazol-5-yl)furo[2,3-g]indazol-1-yl]propan-2-amine?
The InChIKey is AXXLMISDDKTLLE-LOOJJACZSA-N. The full InChI is InChI=1S/C15H15N5O2.C4H4O4/c1-8(16)7-20-14-10(6-17-20)3-4-12-11(14)5-13(21-12)15-18-9(2)19-22-15;5-3(6)1-2-4(7)8/h3-6,8H,7,16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t8-;/m0./s1.
What are the key properties of (E)-but-2-enedioic acid;(2S)-1-[7-(3-methyl-1,2,4-oxadiazol-5-yl)furo[2,3-g]indazol-1-yl]propan-2-amine?
(E)-but-2-enedioic acid;(2S)-1-[7-(3-methyl-1,2,4-oxadiazol-5-yl)furo[2,3-g]indazol-1-yl]propan-2-amine has a molecular weight of 413.39 g/mol, XLogP of 2.20, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;(2S)-1-[7-(3-methyl-1,2,4-oxadiazol-5-yl)furo[2,3-g]indazol-1-yl]propan-2-amine is sourced from PubChem (CID 68854207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).