N-[(E)-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylideneamino]pyridine-4-carboxamide

C24H22N4O2 — CID 6862762

IUPACN-[(E)-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylideneamino]pyridine-4-carboxamide
SMILESCc1ccc(OCCn2cc(/C=N/NC(=O)c3ccncc3)c3ccccc32)cc1
InChIInChI=1S/C24H22N4O2/c1-18-6-8-21(9-7-18)30-15-14-28-17-20(22-4-2-3-5-23(22)28)16-26-27-24(29)19-10-12-25-13-11-19/h2-13,16-17H,14-15H2,1H3,(H,27,29)/b26-16+
InChIKeyDFOGHVCWIVLHST-WGOQTCKBSA-N
MW398.47 g/mol
LogP4.19
Rot. Bonds7

About N-[(E)-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylideneamino]pyridine-4-carboxamide

N-[(E)-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylideneamino]pyridine-4-carboxamide (PubChem CID 6862762) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is N-[(E)-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylideneamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylideneamino]pyridine-4-carboxamide
PubChem CID6862762
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC NameN-[(E)-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylideneamino]pyridine-4-carboxamide
SMILESCc1ccc(OCCn2cc(/C=N/NC(=O)c3ccncc3)c3ccccc32)cc1
InChIInChI=1S/C24H22N4O2/c1-18-6-8-21(9-7-18)30-15-14-28-17-20(22-4-2-3-5-23(22)28)16-26-27-24(29)19-10-12-25-13-11-19/h2-13,16-17H,14-15H2,1H3,(H,27,29)/b26-16+
InChIKeyDFOGHVCWIVLHST-WGOQTCKBSA-N
XLogP4.19
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylideneamino]pyridine-4-carboxamide?
The IUPAC name of N-[(E)-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylideneamino]pyridine-4-carboxamide (CID 6862762) is N-[(E)-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylideneamino]pyridine-4-carboxamide?
The canonical SMILES for N-[(E)-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylideneamino]pyridine-4-carboxamide is Cc1ccc(OCCn2cc(/C=N/NC(=O)c3ccncc3)c3ccccc32)cc1.
What is the InChIKey of N-[(E)-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylideneamino]pyridine-4-carboxamide?
The InChIKey is DFOGHVCWIVLHST-WGOQTCKBSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-18-6-8-21(9-7-18)30-15-14-28-17-20(22-4-2-3-5-23(22)28)16-26-27-24(29)19-10-12-25-13-11-19/h2-13,16-17H,14-15H2,1H3,(H,27,29)/b26-16+.
What are the key properties of N-[(E)-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylideneamino]pyridine-4-carboxamide?
N-[(E)-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylideneamino]pyridine-4-carboxamide has a molecular weight of 398.47 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 6862762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).