4-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2,5-dichlorobenzoic acid

C30H24Cl2F5NO3 — CID 122676318

About 4-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2,5-dichlorobenzoic acid

4-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2,5-dichlorobenzoic acid (PubChem CID 122676318) has the molecular formula C30H24Cl2F5NO3 and a molecular weight of 612.42 g/mol. Its IUPAC name is 4-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2,5-dichlorobenzoic acid.

Molecular Properties

• Compound Name: 4-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2,5-dichlorobenzoic acid
• PubChem CID: 122676318
• Molecular Formula: C30H24Cl2F5NO3
• Molecular Weight: 612.42 g/mol
• Exact Mass: 611.11
• IUPAC Name: 4-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2,5-dichlorobenzoic acid
• SMILES: CC(F)(c1ccc2c(c1)CC[C@H]1N(C(=O)c3cc(Cl)c(C(=O)O)cc3Cl)CC[C@@]21Cc1ccc(F)cc1)C(F)(F)F
• InChI: InChI=1S/C30H24Cl2F5NO3/c1-28(34,30(35,36)37)18-5-8-22-17(12-18)4-9-25-29(22,15-16-2-6-19(33)7-3-16)10-11-38(25)26(39)20-13-24(32)21(27(40)41)14-23(20)31/h2-3,5-8,12-14,25H,4,9-11,15H2,1H3,(H,40,41)/t25-,28?,29-/m1/s1
• InChIKey: YKNNDIORMSHMMK-RNGWYWFMSA-N
• XLogP: 7.92
• 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	612.42
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2,5-dichlorobenzoic acid?

The IUPAC name of 4-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2,5-dichlorobenzoic acid (CID 122676318) is 4-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2,5-dichlorobenzoic acid.

What is the SMILES notation for 4-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2,5-dichlorobenzoic acid?

The canonical SMILES for 4-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2,5-dichlorobenzoic acid is CC(F)(c1ccc2c(c1)CC[C@H]1N(C(=O)c3cc(Cl)c(C(=O)O)cc3Cl)CC[C@@]21Cc1ccc(F)cc1)C(F)(F)F.

What is the InChIKey of 4-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2,5-dichlorobenzoic acid?

The InChIKey is YKNNDIORMSHMMK-RNGWYWFMSA-N. The full InChI is InChI=1S/C30H24Cl2F5NO3/c1-28(34,30(35,36)37)18-5-8-22-17(12-18)4-9-25-29(22,15-16-2-6-19(33)7-3-16)10-11-38(25)26(39)20-13-24(32)21(27(40)41)14-23(20)31/h2-3,5-8,12-14,25H,4,9-11,15H2,1H3,(H,40,41)/t25-,28?,29-/m1/s1.

What are the key properties of 4-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2,5-dichlorobenzoic acid?

4-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2,5-dichlorobenzoic acid has a molecular weight of 612.42 g/mol, XLogP of 7.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2,5-dichlorobenzoic acid is sourced from PubChem (CID 122676318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).