(E)-but-2-enedioic acid;N-propyl-N-pyridin-4-ylcarbazol-9-amine

C24H23N3O4 — CID 19849778

IUPAC(E)-but-2-enedioic acid;N-propyl-N-pyridin-4-ylcarbazol-9-amine
SMILESCCCN(c1ccncc1)n1c2ccccc2c2ccccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H19N3.C4H4O4/c1-2-15-22(16-11-13-21-14-12-16)23-19-9-5-3-7-17(19)18-8-4-6-10-20(18)23;5-3(6)1-2-4(7)8/h3-14H,2,15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKUKSICQKSBGDSV-WLHGVMLRSA-N
MW417.47 g/mol
LogP4.58
Rot. Bonds6

About (E)-but-2-enedioic acid;N-propyl-N-pyridin-4-ylcarbazol-9-amine

(E)-but-2-enedioic acid;N-propyl-N-pyridin-4-ylcarbazol-9-amine (PubChem CID 19849778) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-propyl-N-pyridin-4-ylcarbazol-9-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-propyl-N-pyridin-4-ylcarbazol-9-amine
PubChem CID19849778
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name(E)-but-2-enedioic acid;N-propyl-N-pyridin-4-ylcarbazol-9-amine
SMILESCCCN(c1ccncc1)n1c2ccccc2c2ccccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H19N3.C4H4O4/c1-2-15-22(16-11-13-21-14-12-16)23-19-9-5-3-7-17(19)18-8-4-6-10-20(18)23;5-3(6)1-2-4(7)8/h3-14H,2,15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKUKSICQKSBGDSV-WLHGVMLRSA-N
XLogP4.58
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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;N-propyl-N-pyridin-4-ylcarbazol-9-amine?
The IUPAC name of (E)-but-2-enedioic acid;N-propyl-N-pyridin-4-ylcarbazol-9-amine (CID 19849778) is (E)-but-2-enedioic acid;N-propyl-N-pyridin-4-ylcarbazol-9-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;N-propyl-N-pyridin-4-ylcarbazol-9-amine?
The canonical SMILES for (E)-but-2-enedioic acid;N-propyl-N-pyridin-4-ylcarbazol-9-amine is CCCN(c1ccncc1)n1c2ccccc2c2ccccc21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-propyl-N-pyridin-4-ylcarbazol-9-amine?
The InChIKey is KUKSICQKSBGDSV-WLHGVMLRSA-N. The full InChI is InChI=1S/C20H19N3.C4H4O4/c1-2-15-22(16-11-13-21-14-12-16)23-19-9-5-3-7-17(19)18-8-4-6-10-20(18)23;5-3(6)1-2-4(7)8/h3-14H,2,15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-propyl-N-pyridin-4-ylcarbazol-9-amine?
(E)-but-2-enedioic acid;N-propyl-N-pyridin-4-ylcarbazol-9-amine has a molecular weight of 417.47 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N-propyl-N-pyridin-4-ylcarbazol-9-amine is sourced from PubChem (CID 19849778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).