2-bromo-N-[(E)-[1-[(4-iodophenyl)methyl]-2-methylindol-3-yl]methylideneamino]benzamide

C24H19BrIN3O — CID 17245541

IUPAC2-bromo-N-[(E)-[1-[(4-iodophenyl)methyl]-2-methylindol-3-yl]methylideneamino]benzamide
SMILESCc1c(/C=N/NC(=O)c2ccccc2Br)c2ccccc2n1Cc1ccc(I)cc1
InChIInChI=1S/C24H19BrIN3O/c1-16-21(14-27-28-24(30)20-7-2-4-8-22(20)25)19-6-3-5-9-23(19)29(16)15-17-10-12-18(26)13-11-17/h2-14H,15H2,1H3,(H,28,30)/b27-14+
InChIKeyWTCVTJQHTFQQRF-MZJWZYIUSA-N
MW572.24 g/mol
LogP6.13
Rot. Bonds5

About 2-bromo-N-[(E)-[1-[(4-iodophenyl)methyl]-2-methylindol-3-yl]methylideneamino]benzamide

2-bromo-N-[(E)-[1-[(4-iodophenyl)methyl]-2-methylindol-3-yl]methylideneamino]benzamide (PubChem CID 17245541) has the molecular formula C24H19BrIN3O and a molecular weight of 572.24 g/mol. Its IUPAC name is 2-bromo-N-[(E)-[1-[(4-iodophenyl)methyl]-2-methylindol-3-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(E)-[1-[(4-iodophenyl)methyl]-2-methylindol-3-yl]methylideneamino]benzamide
PubChem CID17245541
Molecular FormulaC24H19BrIN3O
Molecular Weight572.24 g/mol
Exact Mass570.98
IUPAC Name2-bromo-N-[(E)-[1-[(4-iodophenyl)methyl]-2-methylindol-3-yl]methylideneamino]benzamide
SMILESCc1c(/C=N/NC(=O)c2ccccc2Br)c2ccccc2n1Cc1ccc(I)cc1
InChIInChI=1S/C24H19BrIN3O/c1-16-21(14-27-28-24(30)20-7-2-4-8-22(20)25)19-6-3-5-9-23(19)29(16)15-17-10-12-18(26)13-11-17/h2-14H,15H2,1H3,(H,28,30)/b27-14+
InChIKeyWTCVTJQHTFQQRF-MZJWZYIUSA-N
XLogP6.13
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.24
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]benzamide
CID 17245319
N-[(1-benzyl-2-methylindol-3-yl)methylideneamino]-4-bromobenzamide
CID 3382244
N-[(E)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-3-iodobenzamide
CID 95395790
2-chloro-N-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]pyridine-3-carboxamide
CID 3637449
N-[(1-benzyl-2-methylindol-3-yl)methylideneamino]thiophene-2-carboxamide
CID 4299532
2-amino-N-[(Z)-(1-ethyl-2-methylindol-3-yl)methylideneamino]benzamide
CID 110512126
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-[(E)-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126044502
N-[(E)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-4-methoxybenzamide
CID 6883031
4-chloro-N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]benzamide
CID 126376160
N-[(E)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126258425

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(E)-[1-[(4-iodophenyl)methyl]-2-methylindol-3-yl]methylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[(E)-[1-[(4-iodophenyl)methyl]-2-methylindol-3-yl]methylideneamino]benzamide (CID 17245541) is 2-bromo-N-[(E)-[1-[(4-iodophenyl)methyl]-2-methylindol-3-yl]methylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[(E)-[1-[(4-iodophenyl)methyl]-2-methylindol-3-yl]methylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[(E)-[1-[(4-iodophenyl)methyl]-2-methylindol-3-yl]methylideneamino]benzamide is Cc1c(/C=N/NC(=O)c2ccccc2Br)c2ccccc2n1Cc1ccc(I)cc1.
What is the InChIKey of 2-bromo-N-[(E)-[1-[(4-iodophenyl)methyl]-2-methylindol-3-yl]methylideneamino]benzamide?
The InChIKey is WTCVTJQHTFQQRF-MZJWZYIUSA-N. The full InChI is InChI=1S/C24H19BrIN3O/c1-16-21(14-27-28-24(30)20-7-2-4-8-22(20)25)19-6-3-5-9-23(19)29(16)15-17-10-12-18(26)13-11-17/h2-14H,15H2,1H3,(H,28,30)/b27-14+.
What are the key properties of 2-bromo-N-[(E)-[1-[(4-iodophenyl)methyl]-2-methylindol-3-yl]methylideneamino]benzamide?
2-bromo-N-[(E)-[1-[(4-iodophenyl)methyl]-2-methylindol-3-yl]methylideneamino]benzamide has a molecular weight of 572.24 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(E)-[1-[(4-iodophenyl)methyl]-2-methylindol-3-yl]methylideneamino]benzamide is sourced from PubChem (CID 17245541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).