4-[(1Z)-buta-1,3-dienyl]-13-cyclohexyl-3-methyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid

C28H30N2O2 — CID 89299626

About 4-[(1Z)-buta-1,3-dienyl]-13-cyclohexyl-3-methyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid

4-[(1Z)-buta-1,3-dienyl]-13-cyclohexyl-3-methyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid (PubChem CID 89299626) has the molecular formula C28H30N2O2 and a molecular weight of 426.56 g/mol. Its IUPAC name is 4-[(1Z)-buta-1,3-dienyl]-13-cyclohexyl-3-methyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(1Z)-buta-1,3-dienyl]-13-cyclohexyl-3-methyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
• PubChem CID: 89299626
• Molecular Formula: C28H30N2O2
• Molecular Weight: 426.56 g/mol
• Exact Mass: 426.23
• IUPAC Name: 4-[(1Z)-buta-1,3-dienyl]-13-cyclohexyl-3-methyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
• SMILES: C=C/C=C\c1c(C)ccc2c1NCCn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21
• InChI: InChI=1S/C28H30N2O2/c1-3-4-10-21-18(2)11-13-23-26(21)29-15-16-30-24-17-20(28(31)32)12-14-22(24)25(27(23)30)19-8-6-5-7-9-19/h3-4,10-14,17,19,29H,1,5-9,15-16H2,2H3,(H,31,32)/b10-4-
• InChIKey: YXKQBLKSKVWNAS-WMZJFQQLSA-N
• XLogP: 6.99
• TPSA: 54.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.56
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-13-cyclohexyl-3-methyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?

The IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-13-cyclohexyl-3-methyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid (CID 89299626) is 4-[(1Z)-buta-1,3-dienyl]-13-cyclohexyl-3-methyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid.

What is the SMILES notation for 4-[(1Z)-buta-1,3-dienyl]-13-cyclohexyl-3-methyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?

The canonical SMILES for 4-[(1Z)-buta-1,3-dienyl]-13-cyclohexyl-3-methyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid is C=C/C=C\c1c(C)ccc2c1NCCn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21.

What is the InChIKey of 4-[(1Z)-buta-1,3-dienyl]-13-cyclohexyl-3-methyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?

The InChIKey is YXKQBLKSKVWNAS-WMZJFQQLSA-N. The full InChI is InChI=1S/C28H30N2O2/c1-3-4-10-21-18(2)11-13-23-26(21)29-15-16-30-24-17-20(28(31)32)12-14-22(24)25(27(23)30)19-8-6-5-7-9-19/h3-4,10-14,17,19,29H,1,5-9,15-16H2,2H3,(H,31,32)/b10-4-.

What are the key properties of 4-[(1Z)-buta-1,3-dienyl]-13-cyclohexyl-3-methyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?

4-[(1Z)-buta-1,3-dienyl]-13-cyclohexyl-3-methyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid has a molecular weight of 426.56 g/mol, XLogP of 6.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1Z)-buta-1,3-dienyl]-13-cyclohexyl-3-methyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid is sourced from PubChem (CID 89299626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).