1-[4-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]phenyl]cyclopropane-1-carboxylic acid

C32H30F5NO2 — CID 122676663

About 1-[4-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 122676663) has the molecular formula C32H30F5NO2 and a molecular weight of 555.59 g/mol. Its IUPAC name is 1-[4-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 122676663
• Molecular Formula: C32H30F5NO2
• Molecular Weight: 555.59 g/mol
• Exact Mass: 555.22
• IUPAC Name: 1-[4-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: CC(F)(c1ccc2c(c1)CC[C@H]1N(c3ccc(C4(C(=O)O)CC4)cc3)CC[C@@]21Cc1ccc(F)cc1)C(F)(F)F
• InChI: InChI=1S/C32H30F5NO2/c1-29(34,32(35,36)37)23-7-12-26-21(18-23)4-13-27-31(26,19-20-2-8-24(33)9-3-20)16-17-38(27)25-10-5-22(6-11-25)30(14-15-30)28(39)40/h2-3,5-12,18,27H,4,13-17,19H2,1H3,(H,39,40)/t27-,29?,31-/m1/s1
• InChIKey: FPHGIMNHTGDZAZ-WJUSDUBOSA-N
• XLogP: 7.39
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.59
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 1-[4-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]phenyl]cyclopropane-1-carboxylic acid (CID 122676663) is 1-[4-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]phenyl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[4-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]phenyl]cyclopropane-1-carboxylic acid is CC(F)(c1ccc2c(c1)CC[C@H]1N(c3ccc(C4(C(=O)O)CC4)cc3)CC[C@@]21Cc1ccc(F)cc1)C(F)(F)F.

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

The InChIKey is FPHGIMNHTGDZAZ-WJUSDUBOSA-N. The full InChI is InChI=1S/C32H30F5NO2/c1-29(34,32(35,36)37)23-7-12-26-21(18-23)4-13-27-31(26,19-20-2-8-24(33)9-3-20)16-17-38(27)25-10-5-22(6-11-25)30(14-15-30)28(39)40/h2-3,5-12,18,27H,4,13-17,19H2,1H3,(H,39,40)/t27-,29?,31-/m1/s1.

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

1-[4-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 555.59 g/mol, XLogP of 7.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 122676663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).