N-[(E)-(2,5-dimethyl-1-prop-2-ynylindol-3-yl)methylideneamino]-2-phenylquinoline-4-carboxamide

C30H24N4O — CID 126043423

IUPACN-[(E)-(2,5-dimethyl-1-prop-2-ynylindol-3-yl)methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESC#CCn1c(C)c(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c2cc(C)ccc21
InChIInChI=1S/C30H24N4O/c1-4-16-34-21(3)26(24-17-20(2)14-15-29(24)34)19-31-33-30(35)25-18-28(22-10-6-5-7-11-22)32-27-13-9-8-12-23(25)27/h1,5-15,17-19H,16H2,2-3H3,(H,33,35)/b31-19+
InChIKeyWVXLUZLJNKLRBD-ZCTHSVRISA-N
MW456.55 g/mol
LogP5.87
Rot. Bonds5

About N-[(E)-(2,5-dimethyl-1-prop-2-ynylindol-3-yl)methylideneamino]-2-phenylquinoline-4-carboxamide

N-[(E)-(2,5-dimethyl-1-prop-2-ynylindol-3-yl)methylideneamino]-2-phenylquinoline-4-carboxamide (PubChem CID 126043423) has the molecular formula C30H24N4O and a molecular weight of 456.55 g/mol. Its IUPAC name is N-[(E)-(2,5-dimethyl-1-prop-2-ynylindol-3-yl)methylideneamino]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2,5-dimethyl-1-prop-2-ynylindol-3-yl)methylideneamino]-2-phenylquinoline-4-carboxamide
PubChem CID126043423
Molecular FormulaC30H24N4O
Molecular Weight456.55 g/mol
Exact Mass456.20
IUPAC NameN-[(E)-(2,5-dimethyl-1-prop-2-ynylindol-3-yl)methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESC#CCn1c(C)c(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c2cc(C)ccc21
InChIInChI=1S/C30H24N4O/c1-4-16-34-21(3)26(24-17-20(2)14-15-29(24)34)19-31-33-30(35)25-18-28(22-10-6-5-7-11-22)32-27-13-9-8-12-23(25)27/h1,5-15,17-19H,16H2,2-3H3,(H,33,35)/b31-19+
InChIKeyWVXLUZLJNKLRBD-ZCTHSVRISA-N
XLogP5.87
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126044502
N-[(E)-[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126044759
2-hydroxy-N-[(E)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]benzamide
CID 21380028
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide
CID 135533651
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 4504163
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 135645959
2-(4-chlorophenyl)-N-[(E)-[1-[(2-chlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylideneamino]-6-methylquinoline-4-carboxamide
CID 126044042
2-(4-methylphenyl)-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide
CID 7933730
N-[(E)-(6-methyl-2-pyridinyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 6884131
N-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]furan-2-carboxamide
CID 126373985
2-phenyl-N-prop-2-ynylquinoline-4-carboxamide
CID 17474136
N-[(Z)-[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126037298

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,5-dimethyl-1-prop-2-ynylindol-3-yl)methylideneamino]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[(E)-(2,5-dimethyl-1-prop-2-ynylindol-3-yl)methylideneamino]-2-phenylquinoline-4-carboxamide (CID 126043423) is N-[(E)-(2,5-dimethyl-1-prop-2-ynylindol-3-yl)methylideneamino]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[(E)-(2,5-dimethyl-1-prop-2-ynylindol-3-yl)methylideneamino]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[(E)-(2,5-dimethyl-1-prop-2-ynylindol-3-yl)methylideneamino]-2-phenylquinoline-4-carboxamide is C#CCn1c(C)c(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c2cc(C)ccc21.
What is the InChIKey of N-[(E)-(2,5-dimethyl-1-prop-2-ynylindol-3-yl)methylideneamino]-2-phenylquinoline-4-carboxamide?
The InChIKey is WVXLUZLJNKLRBD-ZCTHSVRISA-N. The full InChI is InChI=1S/C30H24N4O/c1-4-16-34-21(3)26(24-17-20(2)14-15-29(24)34)19-31-33-30(35)25-18-28(22-10-6-5-7-11-22)32-27-13-9-8-12-23(25)27/h1,5-15,17-19H,16H2,2-3H3,(H,33,35)/b31-19+.
What are the key properties of N-[(E)-(2,5-dimethyl-1-prop-2-ynylindol-3-yl)methylideneamino]-2-phenylquinoline-4-carboxamide?
N-[(E)-(2,5-dimethyl-1-prop-2-ynylindol-3-yl)methylideneamino]-2-phenylquinoline-4-carboxamide has a molecular weight of 456.55 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,5-dimethyl-1-prop-2-ynylindol-3-yl)methylideneamino]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 126043423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).