4-[9b-[(3-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid

C33H37F4NO3 — CID 122676175

About 4-[9b-[(3-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[9b-[(3-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 122676175) has the molecular formula C33H37F4NO3 and a molecular weight of 571.66 g/mol. Its IUPAC name is 4-[9b-[(3-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[9b-[(3-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
• PubChem CID: 122676175
• Molecular Formula: C33H37F4NO3
• Molecular Weight: 571.66 g/mol
• Exact Mass: 571.27
• IUPAC Name: 4-[9b-[(3-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
• SMILES: Cc1cccc(CC23CCN(C(=O)C45CCC(C(=O)O)(CC4)CC5)C2CCc2cc(C(C)(F)C(F)(F)F)ccc23)c1
• InChI: InChI=1S/C33H37F4NO3/c1-21-4-3-5-22(18-21)20-32-16-17-38(27(39)30-10-13-31(14-11-30,15-12-30)28(40)41)26(32)9-6-23-19-24(7-8-25(23)32)29(2,34)33(35,36)37/h3-5,7-8,18-19,26H,6,9-17,20H2,1-2H3,(H,40,41)
• InChIKey: MPSQNYYRVKVNMK-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.66
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[9b-[(3-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The IUPAC name of 4-[9b-[(3-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 122676175) is 4-[9b-[(3-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid.

What is the SMILES notation for 4-[9b-[(3-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The canonical SMILES for 4-[9b-[(3-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid is Cc1cccc(CC23CCN(C(=O)C45CCC(C(=O)O)(CC4)CC5)C2CCc2cc(C(C)(F)C(F)(F)F)ccc23)c1.

What is the InChIKey of 4-[9b-[(3-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The InChIKey is MPSQNYYRVKVNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F4NO3/c1-21-4-3-5-22(18-21)20-32-16-17-38(27(39)30-10-13-31(14-11-30,15-12-30)28(40)41)26(32)9-6-23-19-24(7-8-25(23)32)29(2,34)33(35,36)37/h3-5,7-8,18-19,26H,6,9-17,20H2,1-2H3,(H,40,41).

What are the key properties of 4-[9b-[(3-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?

4-[9b-[(3-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 571.66 g/mol, XLogP of 7.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9b-[(3-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 122676175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).