(E)-but-2-enedioic acid;2-furo[2,3-g]indazol-1-ylcyclohexan-1-amine

C19H21N3O5 — CID 21196547

IUPAC(E)-but-2-enedioic acid;2-furo[2,3-g]indazol-1-ylcyclohexan-1-amine
SMILESNC1CCCCC1n1ncc2ccc3occc3c21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H17N3O.C4H4O4/c16-12-3-1-2-4-13(12)18-15-10(9-17-18)5-6-14-11(15)7-8-19-14;5-3(6)1-2-4(7)8/h5-9,12-13H,1-4,16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyCTHHWKPFVXEOSL-WLHGVMLRSA-N
MW371.39 g/mol
LogP2.94
Rot. Bonds3

About (E)-but-2-enedioic acid;2-furo[2,3-g]indazol-1-ylcyclohexan-1-amine

(E)-but-2-enedioic acid;2-furo[2,3-g]indazol-1-ylcyclohexan-1-amine (PubChem CID 21196547) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-furo[2,3-g]indazol-1-ylcyclohexan-1-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-furo[2,3-g]indazol-1-ylcyclohexan-1-amine
PubChem CID21196547
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name(E)-but-2-enedioic acid;2-furo[2,3-g]indazol-1-ylcyclohexan-1-amine
SMILESNC1CCCCC1n1ncc2ccc3occc3c21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H17N3O.C4H4O4/c16-12-3-1-2-4-13(12)18-15-10(9-17-18)5-6-14-11(15)7-8-19-14;5-3(6)1-2-4(7)8/h5-9,12-13H,1-4,16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyCTHHWKPFVXEOSL-WLHGVMLRSA-N
XLogP2.94
TPSA131.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.94
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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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-furo[2,3-g]indazol-1-ylcyclohexan-1-amine?
The IUPAC name of (E)-but-2-enedioic acid;2-furo[2,3-g]indazol-1-ylcyclohexan-1-amine (CID 21196547) is (E)-but-2-enedioic acid;2-furo[2,3-g]indazol-1-ylcyclohexan-1-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;2-furo[2,3-g]indazol-1-ylcyclohexan-1-amine?
The canonical SMILES for (E)-but-2-enedioic acid;2-furo[2,3-g]indazol-1-ylcyclohexan-1-amine is NC1CCCCC1n1ncc2ccc3occc3c21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-furo[2,3-g]indazol-1-ylcyclohexan-1-amine?
The InChIKey is CTHHWKPFVXEOSL-WLHGVMLRSA-N. The full InChI is InChI=1S/C15H17N3O.C4H4O4/c16-12-3-1-2-4-13(12)18-15-10(9-17-18)5-6-14-11(15)7-8-19-14;5-3(6)1-2-4(7)8/h5-9,12-13H,1-4,16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-furo[2,3-g]indazol-1-ylcyclohexan-1-amine?
(E)-but-2-enedioic acid;2-furo[2,3-g]indazol-1-ylcyclohexan-1-amine has a molecular weight of 371.39 g/mol, XLogP of 2.94, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-furo[2,3-g]indazol-1-ylcyclohexan-1-amine is sourced from PubChem (CID 21196547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).