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

C33H25ClN4O — CID 126044502

IUPACN-[(E)-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESCc1c(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c2ccccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C33H25ClN4O/c1-22-29(27-12-6-8-14-32(27)38(22)21-23-15-17-25(34)18-16-23)20-35-37-33(39)28-19-31(24-9-3-2-4-10-24)36-30-13-7-5-11-26(28)30/h2-20H,21H2,1H3,(H,37,39)/b35-20+
InChIKeyDMAHYSKIUGCRSZ-JEPNHJGPSA-N
MW529.04 g/mol
LogP7.63
Rot. Bonds6

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

N-[(E)-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide (PubChem CID 126044502) has the molecular formula C33H25ClN4O and a molecular weight of 529.04 g/mol. Its IUPAC name is N-[(E)-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
PubChem CID126044502
Molecular FormulaC33H25ClN4O
Molecular Weight529.04 g/mol
Exact Mass528.17
IUPAC NameN-[(E)-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESCc1c(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c2ccccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C33H25ClN4O/c1-22-29(27-12-6-8-14-32(27)38(22)21-23-15-17-25(34)18-16-23)20-35-37-33(39)28-19-31(24-9-3-2-4-10-24)36-30-13-7-5-11-26(28)30/h2-20H,21H2,1H3,(H,37,39)/b35-20+
InChIKeyDMAHYSKIUGCRSZ-JEPNHJGPSA-N
XLogP7.63
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.04
LogP ≤ 57.63
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'}

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Related Compounds

N-[(E)-[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126044759
2-chloro-N-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]pyridine-3-carboxamide
CID 3637449
N-[(E)-(2,5-dimethyl-1-prop-2-ynylindol-3-yl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126043423
4-chloro-N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]benzamide
CID 126376160
2-(4-chlorophenyl)-N-[(Z)-(4-chlorophenyl)methylideneamino]quinoline-4-carboxamide
CID 6018780
2-(4-chlorophenyl)-N-[(E)-[1-[(2-chlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylideneamino]-6-methylquinoline-4-carboxamide
CID 126044042
2-bromo-N-[(E)-[1-[(4-iodophenyl)methyl]-2-methylindol-3-yl]methylideneamino]benzamide
CID 17245541
N-[(E)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-4-hydroxybenzamide
CID 46501991
N-[(1-benzyl-2-methylindol-3-yl)methylideneamino]-4-hydroxybenzamide
CID 4615384
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 4504163
2-(4-chlorophenyl)-N-[(4-hydroxy-3,5-diiodophenyl)methylideneamino]quinoline-4-carboxamide
CID 136658791
2-(4-chlorophenyl)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide
CID 6006642

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[(E)-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide (CID 126044502) is N-[(E)-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[(E)-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[(E)-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide is Cc1c(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c2ccccc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of N-[(E)-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The InChIKey is DMAHYSKIUGCRSZ-JEPNHJGPSA-N. The full InChI is InChI=1S/C33H25ClN4O/c1-22-29(27-12-6-8-14-32(27)38(22)21-23-15-17-25(34)18-16-23)20-35-37-33(39)28-19-31(24-9-3-2-4-10-24)36-30-13-7-5-11-26(28)30/h2-20H,21H2,1H3,(H,37,39)/b35-20+.
What are the key properties of N-[(E)-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide?
N-[(E)-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide has a molecular weight of 529.04 g/mol, XLogP of 7.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 126044502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).