[9b-[(4-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-methyl-1,1-dioxothian-4-yl)methanone

C29H32ClF4NO3S — CID 122676171

About [9b-[(4-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-methyl-1,1-dioxothian-4-yl)methanone

[9b-[(4-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-methyl-1,1-dioxothian-4-yl)methanone (PubChem CID 122676171) has the molecular formula C29H32ClF4NO3S and a molecular weight of 586.09 g/mol. Its IUPAC name is [9b-[(4-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-methyl-1,1-dioxothian-4-yl)methanone.

Molecular Properties

• Compound Name: [9b-[(4-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-methyl-1,1-dioxothian-4-yl)methanone
• PubChem CID: 122676171
• Molecular Formula: C29H32ClF4NO3S
• Molecular Weight: 586.09 g/mol
• Exact Mass: 585.17
• IUPAC Name: [9b-[(4-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-methyl-1,1-dioxothian-4-yl)methanone
• SMILES: CC1(C(=O)N2CCC3(Cc4ccc(Cl)cc4)c4ccc(C(C)(F)C(F)(F)F)cc4CCC23)CCS(=O)(=O)CC1
• InChI: InChI=1S/C29H32ClF4NO3S/c1-26(12-15-39(37,38)16-13-26)25(36)35-14-11-28(18-19-3-7-22(30)8-4-19)23-9-6-21(27(2,31)29(32,33)34)17-20(23)5-10-24(28)35/h3-4,6-9,17,24H,5,10-16,18H2,1-2H3
• InChIKey: VNDHZXVVLOEAJC-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 54.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.09
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [9b-[(4-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-methyl-1,1-dioxothian-4-yl)methanone?

The IUPAC name of [9b-[(4-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-methyl-1,1-dioxothian-4-yl)methanone (CID 122676171) is [9b-[(4-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-methyl-1,1-dioxothian-4-yl)methanone.

What is the SMILES notation for [9b-[(4-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-methyl-1,1-dioxothian-4-yl)methanone?

The canonical SMILES for [9b-[(4-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-methyl-1,1-dioxothian-4-yl)methanone is CC1(C(=O)N2CCC3(Cc4ccc(Cl)cc4)c4ccc(C(C)(F)C(F)(F)F)cc4CCC23)CCS(=O)(=O)CC1.

What is the InChIKey of [9b-[(4-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-methyl-1,1-dioxothian-4-yl)methanone?

The InChIKey is VNDHZXVVLOEAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF4NO3S/c1-26(12-15-39(37,38)16-13-26)25(36)35-14-11-28(18-19-3-7-22(30)8-4-19)23-9-6-21(27(2,31)29(32,33)34)17-20(23)5-10-24(28)35/h3-4,6-9,17,24H,5,10-16,18H2,1-2H3.

What are the key properties of [9b-[(4-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-methyl-1,1-dioxothian-4-yl)methanone?

[9b-[(4-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-methyl-1,1-dioxothian-4-yl)methanone has a molecular weight of 586.09 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [9b-[(4-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-methyl-1,1-dioxothian-4-yl)methanone is sourced from PubChem (CID 122676171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).