3-[2-[(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]-2-oxoethyl]cyclopentane-1-carboxylic acid

C30H32F5NO3 — CID 122676370

About 3-[2-[(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]-2-oxoethyl]cyclopentane-1-carboxylic acid

3-[2-[(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]-2-oxoethyl]cyclopentane-1-carboxylic acid (PubChem CID 122676370) has the molecular formula C30H32F5NO3 and a molecular weight of 549.58 g/mol. Its IUPAC name is 3-[2-[(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]-2-oxoethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[(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]-2-oxoethyl]cyclopentane-1-carboxylic acid
• PubChem CID: 122676370
• Molecular Formula: C30H32F5NO3
• Molecular Weight: 549.58 g/mol
• Exact Mass: 549.23
• IUPAC Name: 3-[2-[(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]-2-oxoethyl]cyclopentane-1-carboxylic acid
• SMILES: CC(F)(c1ccc2c(c1)CC[C@H]1N(C(=O)CC3CCC(C(=O)O)C3)CC[C@@]21Cc1ccc(F)cc1)C(F)(F)F
• InChI: InChI=1S/C30H32F5NO3/c1-28(32,30(33,34)35)22-7-10-24-20(16-22)6-11-25-29(24,17-18-3-8-23(31)9-4-18)12-13-36(25)26(37)15-19-2-5-21(14-19)27(38)39/h3-4,7-10,16,19,21,25H,2,5-6,11-15,17H2,1H3,(H,38,39)/t19?,21?,25-,28?,29-/m1/s1
• InChIKey: KSUHPTRQMJSBLJ-BSEWHRSDSA-N
• XLogP: 6.49
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.58
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(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]-2-oxoethyl]cyclopentane-1-carboxylic acid?

The IUPAC name of 3-[2-[(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]-2-oxoethyl]cyclopentane-1-carboxylic acid (CID 122676370) is 3-[2-[(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]-2-oxoethyl]cyclopentane-1-carboxylic acid.

What is the SMILES notation for 3-[2-[(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]-2-oxoethyl]cyclopentane-1-carboxylic acid?

The canonical SMILES for 3-[2-[(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]-2-oxoethyl]cyclopentane-1-carboxylic acid is CC(F)(c1ccc2c(c1)CC[C@H]1N(C(=O)CC3CCC(C(=O)O)C3)CC[C@@]21Cc1ccc(F)cc1)C(F)(F)F.

What is the InChIKey of 3-[2-[(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]-2-oxoethyl]cyclopentane-1-carboxylic acid?

The InChIKey is KSUHPTRQMJSBLJ-BSEWHRSDSA-N. The full InChI is InChI=1S/C30H32F5NO3/c1-28(32,30(33,34)35)22-7-10-24-20(16-22)6-11-25-29(24,17-18-3-8-23(31)9-4-18)12-13-36(25)26(37)15-19-2-5-21(14-19)27(38)39/h3-4,7-10,16,19,21,25H,2,5-6,11-15,17H2,1H3,(H,38,39)/t19?,21?,25-,28?,29-/m1/s1.

What are the key properties of 3-[2-[(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]-2-oxoethyl]cyclopentane-1-carboxylic acid?

3-[2-[(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]-2-oxoethyl]cyclopentane-1-carboxylic acid has a molecular weight of 549.58 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(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]-2-oxoethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 122676370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).