[(E)-[1-(4-bromophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] N-(4-chlorophenyl)carbamate

C24H23BrClN3O2 — CID 18833539

About [(E)-[1-(4-bromophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] N-(4-chlorophenyl)carbamate

[(E)-[1-(4-bromophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] N-(4-chlorophenyl)carbamate (PubChem CID 18833539) has the molecular formula C24H23BrClN3O2 and a molecular weight of 500.82 g/mol. Its IUPAC name is [(E)-[1-(4-bromophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] N-(4-chlorophenyl)carbamate.

Molecular Properties

• Compound Name: [(E)-[1-(4-bromophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] N-(4-chlorophenyl)carbamate
• PubChem CID: 18833539
• Molecular Formula: C24H23BrClN3O2
• Molecular Weight: 500.82 g/mol
• Exact Mass: 499.07
• IUPAC Name: [(E)-[1-(4-bromophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] N-(4-chlorophenyl)carbamate
• SMILES: Cc1cc2c(n1-c1ccc(Br)cc1)CC(C)(C)C/C2=N\OC(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C24H23BrClN3O2/c1-15-12-20-21(28-31-23(30)27-18-8-6-17(26)7-9-18)13-24(2,3)14-22(20)29(15)19-10-4-16(25)5-11-19/h4-12H,13-14H2,1-3H3,(H,27,30)/b28-21+
• InChIKey: LDBZMEHVNYVISD-SGWCAAJKSA-N
• XLogP: 7.13
• TPSA: 55.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.82
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-(4-bromophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] N-(4-chlorophenyl)carbamate?

The IUPAC name of [(E)-[1-(4-bromophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] N-(4-chlorophenyl)carbamate (CID 18833539) is [(E)-[1-(4-bromophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] N-(4-chlorophenyl)carbamate.

What is the SMILES notation for [(E)-[1-(4-bromophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] N-(4-chlorophenyl)carbamate?

The canonical SMILES for [(E)-[1-(4-bromophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] N-(4-chlorophenyl)carbamate is Cc1cc2c(n1-c1ccc(Br)cc1)CC(C)(C)C/C2=N\OC(=O)Nc1ccc(Cl)cc1.

What is the InChIKey of [(E)-[1-(4-bromophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] N-(4-chlorophenyl)carbamate?

The InChIKey is LDBZMEHVNYVISD-SGWCAAJKSA-N. The full InChI is InChI=1S/C24H23BrClN3O2/c1-15-12-20-21(28-31-23(30)27-18-8-6-17(26)7-9-18)13-24(2,3)14-22(20)29(15)19-10-4-16(25)5-11-19/h4-12H,13-14H2,1-3H3,(H,27,30)/b28-21+.

What are the key properties of [(E)-[1-(4-bromophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] N-(4-chlorophenyl)carbamate?

[(E)-[1-(4-bromophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] N-(4-chlorophenyl)carbamate has a molecular weight of 500.82 g/mol, XLogP of 7.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[1-(4-bromophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] N-(4-chlorophenyl)carbamate is sourced from PubChem (CID 18833539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).