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

C30H28F5N5 — CID 122676662

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

(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-3-[4-(2-methyltetrazol-5-yl)phenyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole (PubChem CID 122676662) has the molecular formula C30H28F5N5 and a molecular weight of 553.58 g/mol. Its IUPAC name is (3aR,9bS)-9b-[(4-fluorophenyl)methyl]-3-[4-(2-methyltetrazol-5-yl)phenyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole.

Molecular Properties

• Compound Name: (3aR,9bS)-9b-[(4-fluorophenyl)methyl]-3-[4-(2-methyltetrazol-5-yl)phenyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole
• PubChem CID: 122676662
• Molecular Formula: C30H28F5N5
• Molecular Weight: 553.58 g/mol
• Exact Mass: 553.23
• IUPAC Name: (3aR,9bS)-9b-[(4-fluorophenyl)methyl]-3-[4-(2-methyltetrazol-5-yl)phenyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole
• SMILES: Cn1nnc(-c2ccc(N3CC[C@@]4(Cc5ccc(F)cc5)c5ccc(C(C)(F)C(F)(F)F)cc5CC[C@@H]34)cc2)n1
• InChI: InChI=1S/C30H28F5N5/c1-28(32,30(33,34)35)22-8-13-25-21(17-22)7-14-26-29(25,18-19-3-9-23(31)10-4-19)15-16-40(26)24-11-5-20(6-12-24)27-36-38-39(2)37-27/h3-6,8-13,17,26H,7,14-16,18H2,1-2H3/t26-,28?,29-/m1/s1
• InChIKey: GERUJAVMYXFDTA-OIKXHLBWSA-N
• XLogP: 6.47
• TPSA: 46.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.58
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3aR,9bS)-9b-[(4-fluorophenyl)methyl]-3-[4-(2-methyltetrazol-5-yl)phenyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole (CID 122676662) is (3aR,9bS)-9b-[(4-fluorophenyl)methyl]-3-[4-(2-methyltetrazol-5-yl)phenyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole.

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

The canonical SMILES for (3aR,9bS)-9b-[(4-fluorophenyl)methyl]-3-[4-(2-methyltetrazol-5-yl)phenyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole is Cn1nnc(-c2ccc(N3CC[C@@]4(Cc5ccc(F)cc5)c5ccc(C(C)(F)C(F)(F)F)cc5CC[C@@H]34)cc2)n1.

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

The InChIKey is GERUJAVMYXFDTA-OIKXHLBWSA-N. The full InChI is InChI=1S/C30H28F5N5/c1-28(32,30(33,34)35)22-8-13-25-21(17-22)7-14-26-29(25,18-19-3-9-23(31)10-4-19)15-16-40(26)24-11-5-20(6-12-24)27-36-38-39(2)37-27/h3-6,8-13,17,26H,7,14-16,18H2,1-2H3/t26-,28?,29-/m1/s1.

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

(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-3-[4-(2-methyltetrazol-5-yl)phenyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole has a molecular weight of 553.58 g/mol, XLogP of 6.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,9bS)-9b-[(4-fluorophenyl)methyl]-3-[4-(2-methyltetrazol-5-yl)phenyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole is sourced from PubChem (CID 122676662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).