4-[9b-[(4-chloro-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

C33H36ClF4NO3 — CID 122676250

About 4-[9b-[(4-chloro-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-[(4-chloro-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 122676250) has the molecular formula C33H36ClF4NO3 and a molecular weight of 606.10 g/mol. Its IUPAC name is 4-[9b-[(4-chloro-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-[(4-chloro-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: 122676250
• Molecular Formula: C33H36ClF4NO3
• Molecular Weight: 606.10 g/mol
• Exact Mass: 605.23
• IUPAC Name: 4-[9b-[(4-chloro-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: Cc1cc(CC23CCN(C(=O)C45CCC(C(=O)O)(CC4)CC5)C2CCc2cc(C(C)(F)C(F)(F)F)ccc23)ccc1Cl
• InChI: InChI=1S/C33H36ClF4NO3/c1-20-17-21(3-7-25(20)34)19-32-15-16-39(27(40)30-9-12-31(13-10-30,14-11-30)28(41)42)26(32)8-4-22-18-23(5-6-24(22)32)29(2,35)33(36,37)38/h3,5-7,17-18,26H,4,8-16,19H2,1-2H3,(H,41,42)
• InChIKey: IPPKCUBJBLWDBX-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.10
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[9b-[(4-chloro-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-[(4-chloro-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 122676250) is 4-[9b-[(4-chloro-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-[(4-chloro-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-[(4-chloro-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 Cc1cc(CC23CCN(C(=O)C45CCC(C(=O)O)(CC4)CC5)C2CCc2cc(C(C)(F)C(F)(F)F)ccc23)ccc1Cl.

What is the InChIKey of 4-[9b-[(4-chloro-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 IPPKCUBJBLWDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClF4NO3/c1-20-17-21(3-7-25(20)34)19-32-15-16-39(27(40)30-9-12-31(13-10-30,14-11-30)28(41)42)26(32)8-4-22-18-23(5-6-24(22)32)29(2,35)33(36,37)38/h3,5-7,17-18,26H,4,8-16,19H2,1-2H3,(H,41,42).

What are the key properties of 4-[9b-[(4-chloro-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-[(4-chloro-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 606.10 g/mol, XLogP of 7.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9b-[(4-chloro-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 122676250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).