5-[(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]benzene-1,3-dicarboxylic acid

C31H26F5NO5 — CID 122676313

About 5-[(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]benzene-1,3-dicarboxylic acid

5-[(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]benzene-1,3-dicarboxylic acid (PubChem CID 122676313) has the molecular formula C31H26F5NO5 and a molecular weight of 587.54 g/mol. Its IUPAC name is 5-[(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]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[(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]benzene-1,3-dicarboxylic acid
• PubChem CID: 122676313
• Molecular Formula: C31H26F5NO5
• Molecular Weight: 587.54 g/mol
• Exact Mass: 587.17
• IUPAC Name: 5-[(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]benzene-1,3-dicarboxylic acid
• SMILES: CC(F)(c1ccc2c(c1)CC[C@H]1N(C(=O)c3cc(C(=O)O)cc(C(=O)O)c3)CC[C@@]21Cc1ccc(F)cc1)C(F)(F)F
• InChI: InChI=1S/C31H26F5NO5/c1-29(33,31(34,35)36)22-5-8-24-18(15-22)4-9-25-30(24,16-17-2-6-23(32)7-3-17)10-11-37(25)26(38)19-12-20(27(39)40)14-21(13-19)28(41)42/h2-3,5-8,12-15,25H,4,9-11,16H2,1H3,(H,39,40)(H,41,42)/t25-,29?,30-/m1/s1
• InChIKey: XGJQRJDUPWECKE-LMTUGHDTSA-N
• XLogP: 6.31
• TPSA: 94.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.54
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[(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]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[(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]benzene-1,3-dicarboxylic acid (CID 122676313) is 5-[(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]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 5-[(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]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 5-[(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]benzene-1,3-dicarboxylic acid is CC(F)(c1ccc2c(c1)CC[C@H]1N(C(=O)c3cc(C(=O)O)cc(C(=O)O)c3)CC[C@@]21Cc1ccc(F)cc1)C(F)(F)F.

What is the InChIKey of 5-[(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]benzene-1,3-dicarboxylic acid?

The InChIKey is XGJQRJDUPWECKE-LMTUGHDTSA-N. The full InChI is InChI=1S/C31H26F5NO5/c1-29(33,31(34,35)36)22-5-8-24-18(15-22)4-9-25-30(24,16-17-2-6-23(32)7-3-17)10-11-37(25)26(38)19-12-20(27(39)40)14-21(13-19)28(41)42/h2-3,5-8,12-15,25H,4,9-11,16H2,1H3,(H,39,40)(H,41,42)/t25-,29?,30-/m1/s1.

What are the key properties of 5-[(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]benzene-1,3-dicarboxylic acid?

5-[(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]benzene-1,3-dicarboxylic acid has a molecular weight of 587.54 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(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]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 122676313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).