N-[(Z)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

C26H19BrN4O3S — CID 126390122

About N-[(Z)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

N-[(Z)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 126390122) has the molecular formula C26H19BrN4O3S and a molecular weight of 547.43 g/mol. Its IUPAC name is N-[(Z)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
• PubChem CID: 126390122
• Molecular Formula: C26H19BrN4O3S
• Molecular Weight: 547.43 g/mol
• Exact Mass: 546.04
• IUPAC Name: N-[(Z)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
• SMILES: Cc1c(/C=N\NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c2ccccc2n1Cc1ccc(Br)cc1
• InChI: InChI=1S/C26H19BrN4O3S/c1-16-22(21-4-2-3-5-23(21)30(16)15-17-6-8-19(27)9-7-17)14-28-29-26(32)25-13-18-12-20(31(33)34)10-11-24(18)35-25/h2-14H,15H2,1H3,(H,29,32)/b28-14-
• InChIKey: LITZRUBCRNDMPD-MUXKCCDJSA-N
• XLogP: 6.65
• TPSA: 89.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.43
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[(Z)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (CID 126390122) is N-[(Z)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[(Z)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[(Z)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is Cc1c(/C=N\NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c2ccccc2n1Cc1ccc(Br)cc1.

What is the InChIKey of N-[(Z)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

The InChIKey is LITZRUBCRNDMPD-MUXKCCDJSA-N. The full InChI is InChI=1S/C26H19BrN4O3S/c1-16-22(21-4-2-3-5-23(21)30(16)15-17-6-8-19(27)9-7-17)14-28-29-26(32)25-13-18-12-20(31(33)34)10-11-24(18)35-25/h2-14H,15H2,1H3,(H,29,32)/b28-14-.

What are the key properties of N-[(Z)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

N-[(Z)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 547.43 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 126390122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).