5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-propan-2-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide

C25H27BrClF2N3O4S — CID 165163968

About 5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-propan-2-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide

5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-propan-2-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide (PubChem CID 165163968) has the molecular formula C25H27BrClF2N3O4S and a molecular weight of 618.93 g/mol. Its IUPAC name is 5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-propan-2-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-propan-2-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide
• PubChem CID: 165163968
• Molecular Formula: C25H27BrClF2N3O4S
• Molecular Weight: 618.93 g/mol
• Exact Mass: 617.06
• IUPAC Name: 5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-propan-2-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide
• SMILES: CC(C)N1c2c(Br)cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2C2CCC(N3CCCS3(=O)=O)C21
• InChI: InChI=1S/C25H27BrClF2N3O4S/c1-14(2)32-22-19(18-8-9-21(23(18)32)31-10-3-11-37(31,34)35)12-15(13-20(22)26)24(33)30-16-4-6-17(7-5-16)36-25(27,28)29/h4-7,12-14,18,21,23H,3,8-11H2,1-2H3,(H,30,33)
• InChIKey: JMFBCBGRFYIBLV-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.93
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-propan-2-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide?

The IUPAC name of 5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-propan-2-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide (CID 165163968) is 5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-propan-2-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide.

What is the SMILES notation for 5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-propan-2-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide?

The canonical SMILES for 5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-propan-2-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide is CC(C)N1c2c(Br)cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2C2CCC(N3CCCS3(=O)=O)C21.

What is the InChIKey of 5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-propan-2-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide?

The InChIKey is JMFBCBGRFYIBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrClF2N3O4S/c1-14(2)32-22-19(18-8-9-21(23(18)32)31-10-3-11-37(31,34)35)12-15(13-20(22)26)24(33)30-16-4-6-17(7-5-16)36-25(27,28)29/h4-7,12-14,18,21,23H,3,8-11H2,1-2H3,(H,30,33).

What are the key properties of 5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-propan-2-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide?

5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-propan-2-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide has a molecular weight of 618.93 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-propan-2-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carboxamide is sourced from PubChem (CID 165163968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).