N-[(E)-[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide

C33H25N5O3 — CID 126044759

IUPACN-[(E)-[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESCc1c(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C33H25N5O3/c1-22-29(27-12-6-8-14-32(27)37(22)21-23-15-17-25(18-16-23)38(40)41)20-34-36-33(39)28-19-31(24-9-3-2-4-10-24)35-30-13-7-5-11-26(28)30/h2-20H,21H2,1H3,(H,36,39)/b34-20+
InChIKeyVJFDMZWEUALDGH-QXUDOOCXSA-N
MW539.60 g/mol
LogP6.89
Rot. Bonds7

About N-[(E)-[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide

N-[(E)-[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide (PubChem CID 126044759) has the molecular formula C33H25N5O3 and a molecular weight of 539.60 g/mol. Its IUPAC name is N-[(E)-[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
PubChem CID126044759
Molecular FormulaC33H25N5O3
Molecular Weight539.60 g/mol
Exact Mass539.20
IUPAC NameN-[(E)-[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESCc1c(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C33H25N5O3/c1-22-29(27-12-6-8-14-32(27)37(22)21-23-15-17-25(18-16-23)38(40)41)20-34-36-33(39)28-19-31(24-9-3-2-4-10-24)35-30-13-7-5-11-26(28)30/h2-20H,21H2,1H3,(H,36,39)/b34-20+
InChIKeyVJFDMZWEUALDGH-QXUDOOCXSA-N
XLogP6.89
TPSA102.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.60
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_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-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 3388547
N-[(Z)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 126390122
N-[(E)-(2,5-dimethyl-1-prop-2-ynylindol-3-yl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126043423
N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126050255
N-[(Z)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126050287
2-bromo-N-[(E)-[1-[(4-iodophenyl)methyl]-2-methylindol-3-yl]methylideneamino]benzamide
CID 17245541
N-[(1-benzyl-2-methylindol-3-yl)methylideneamino]-4-hydroxybenzamide
CID 4615384
N-[(E)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-4-hydroxybenzamide
CID 46501991
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 4504163
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-pyridin-4-ylquinoline-4-carboxamide
CID 135577418
N-[(Z)-(4-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 137150933

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[(E)-[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide (CID 126044759) is N-[(E)-[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[(E)-[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[(E)-[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide is Cc1c(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(E)-[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The InChIKey is VJFDMZWEUALDGH-QXUDOOCXSA-N. The full InChI is InChI=1S/C33H25N5O3/c1-22-29(27-12-6-8-14-32(27)37(22)21-23-15-17-25(18-16-23)38(40)41)20-34-36-33(39)28-19-31(24-9-3-2-4-10-24)35-30-13-7-5-11-26(28)30/h2-20H,21H2,1H3,(H,36,39)/b34-20+.
What are the key properties of N-[(E)-[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide?
N-[(E)-[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide has a molecular weight of 539.60 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 126044759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).