8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-9-(2,2-dimethylpropyl)-2,2-dioxo-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide;8-bromo-9-(2,2-dimethylpropyl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxylic acid;8-bromo-9-(2,2-dimethylpropyl)-2,2-dioxo-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxylic acid;N-[4-[chloro(difluoro)methoxy]phenyl]-9-(2,2-dimethylpropyl)-2,2-dioxo-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide

C85H99Br3Cl2F4N8O14S4 — CID 167570617

About 8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-9-(2,2-dimethylpropyl)-2,2-dioxo-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide;8-bromo-9-(2,2-dimethylpropyl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxylic acid;8-bromo-9-(2,2-dimethylpropyl)-2,2-dioxo-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxylic acid;N-[4-[chloro(difluoro)methoxy]phenyl]-9-(2,2-dimethylpropyl)-2,2-dioxo-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide

8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-9-(2,2-dimethylpropyl)-2,2-dioxo-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide;8-bromo-9-(2,2-dimethylpropyl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxylic acid;8-bromo-9-(2,2-dimethylpropyl)-2,2-dioxo-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxylic acid;N-[4-[chloro(difluoro)methoxy]phenyl]-9-(2,2-dimethylpropyl)-2,2-dioxo-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide (PubChem CID 167570617) has the molecular formula C85H99Br3Cl2F4N8O14S4 and a molecular weight of 1971.65 g/mol. Its IUPAC name is 8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-9-(2,2-dimethylpropyl)-2,2-dioxo-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide;8-bromo-9-(2,2-dimethylpropyl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxylic acid;8-bromo-9-(2,2-dimethylpropyl)-2,2-dioxo-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxylic acid;N-[4-[chloro(difluoro)methoxy]phenyl]-9-(2,2-dimethylpropyl)-2,2-dioxo-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide.

Molecular Properties

• Compound Name: 8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-9-(2,2-dimethylpropyl)-2,2-dioxo-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide;8-bromo-9-(2,2-dimethylpropyl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxylic acid;8-bromo-9-(2,2-dimethylpropyl)-2,2-dioxo-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxylic acid;N-[4-[chloro(difluoro)methoxy]phenyl]-9-(2,2-dimethylpropyl)-2,2-dioxo-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide
• PubChem CID: 167570617
• Molecular Formula: C85H99Br3Cl2F4N8O14S4
• Molecular Weight: 1971.65 g/mol
• Exact Mass: 1966.30
• IUPAC Name: 8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-9-(2,2-dimethylpropyl)-2,2-dioxo-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide;8-bromo-9-(2,2-dimethylpropyl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxylic acid;8-bromo-9-(2,2-dimethylpropyl)-2,2-dioxo-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxylic acid;N-[4-[chloro(difluoro)methoxy]phenyl]-9-(2,2-dimethylpropyl)-2,2-dioxo-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide
• SMILES: CC(C)(C)CN1c2c(-c3ccn[nH]3)cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2C2CCS(=O)(=O)CC21.CC(C)(C)CN1c2c(Br)cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2C2CCS(=O)(=O)CC21.CC(C)(C)CN1c2c(Br)cc(C(=O)O)cc2C2CCS(=O)(=O)CC21.CC(C)(C)CN1c2c(Br)cc(C(=O)O)cc2C2CCSCC21
• InChI: InChI=1S/C27H29ClF2N4O4S.C24H26BrClF2N2O4S.C17H22BrNO4S.C17H22BrNO2S/c1-26(2,3)15-34-23-14-39(36,37)11-9-19(23)20-12-16(13-21(24(20)34)22-8-10-31-33-22)25(35)32-17-4-6-18(7-5-17)38-27(28,29)30;1-23(2,3)13-30-20-12-35(32,33)9-8-17(20)18-10-14(11-19(25)21(18)30)22(31)29-15-4-6-16(7-5-15)34-24(26,27)28;1-17(2,3)9-19-14-8-24(22,23)5-4-11(14)12-6-10(16(20)21)7-13(18)15(12)19;1-17(2,3)9-19-14-8-22-5-4-11(14)12-6-10(16(20)21)7-13(18)15(12)19/h4-8,10,12-13,19,23H,9,11,14-15H2,1-3H3,(H,31,33)(H,32,35);4-7,10-11,17,20H,8-9,12-13H2,1-3H3,(H,29,31);6-7,11,14H,4-5,8-9H2,1-3H3,(H,20,21);6-7,11,14H,4-5,8-9H2,1-3H3,(H,20,21)
• InChIKey: FVZPALMOCHYSCW-UHFFFAOYSA-N
• XLogP: 19.53
• TPSA: 295.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1971.65
LogP ≤ 5	19.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-9-(2,2-dimethylpropyl)-2,2-dioxo-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide;8-bromo-9-(2,2-dimethylpropyl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxylic acid;8-bromo-9-(2,2-dimethylpropyl)-2,2-dioxo-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxylic acid;N-[4-[chloro(difluoro)methoxy]phenyl]-9-(2,2-dimethylpropyl)-2,2-dioxo-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide?

The IUPAC name of 8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-9-(2,2-dimethylpropyl)-2,2-dioxo-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide;8-bromo-9-(2,2-dimethylpropyl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxylic acid;8-bromo-9-(2,2-dimethylpropyl)-2,2-dioxo-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxylic acid;N-[4-[chloro(difluoro)methoxy]phenyl]-9-(2,2-dimethylpropyl)-2,2-dioxo-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide (CID 167570617) is 8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-9-(2,2-dimethylpropyl)-2,2-dioxo-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide;8-bromo-9-(2,2-dimethylpropyl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxylic acid;8-bromo-9-(2,2-dimethylpropyl)-2,2-dioxo-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxylic acid;N-[4-[chloro(difluoro)methoxy]phenyl]-9-(2,2-dimethylpropyl)-2,2-dioxo-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide.

What is the SMILES notation for 8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-9-(2,2-dimethylpropyl)-2,2-dioxo-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide;8-bromo-9-(2,2-dimethylpropyl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxylic acid;8-bromo-9-(2,2-dimethylpropyl)-2,2-dioxo-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxylic acid;N-[4-[chloro(difluoro)methoxy]phenyl]-9-(2,2-dimethylpropyl)-2,2-dioxo-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide?

The canonical SMILES for 8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-9-(2,2-dimethylpropyl)-2,2-dioxo-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide;8-bromo-9-(2,2-dimethylpropyl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxylic acid;8-bromo-9-(2,2-dimethylpropyl)-2,2-dioxo-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxylic acid;N-[4-[chloro(difluoro)methoxy]phenyl]-9-(2,2-dimethylpropyl)-2,2-dioxo-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide is CC(C)(C)CN1c2c(-c3ccn[nH]3)cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2C2CCS(=O)(=O)CC21.CC(C)(C)CN1c2c(Br)cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2C2CCS(=O)(=O)CC21.CC(C)(C)CN1c2c(Br)cc(C(=O)O)cc2C2CCS(=O)(=O)CC21.CC(C)(C)CN1c2c(Br)cc(C(=O)O)cc2C2CCSCC21.

What is the InChIKey of 8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-9-(2,2-dimethylpropyl)-2,2-dioxo-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide;8-bromo-9-(2,2-dimethylpropyl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxylic acid;8-bromo-9-(2,2-dimethylpropyl)-2,2-dioxo-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxylic acid;N-[4-[chloro(difluoro)methoxy]phenyl]-9-(2,2-dimethylpropyl)-2,2-dioxo-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide?

The InChIKey is FVZPALMOCHYSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF2N4O4S.C24H26BrClF2N2O4S.C17H22BrNO4S.C17H22BrNO2S/c1-26(2,3)15-34-23-14-39(36,37)11-9-19(23)20-12-16(13-21(24(20)34)22-8-10-31-33-22)25(35)32-17-4-6-18(7-5-17)38-27(28,29)30;1-23(2,3)13-30-20-12-35(32,33)9-8-17(20)18-10-14(11-19(25)21(18)30)22(31)29-15-4-6-16(7-5-15)34-24(26,27)28;1-17(2,3)9-19-14-8-24(22,23)5-4-11(14)12-6-10(16(20)21)7-13(18)15(12)19;1-17(2,3)9-19-14-8-22-5-4-11(14)12-6-10(16(20)21)7-13(18)15(12)19/h4-8,10,12-13,19,23H,9,11,14-15H2,1-3H3,(H,31,33)(H,32,35);4-7,10-11,17,20H,8-9,12-13H2,1-3H3,(H,29,31);6-7,11,14H,4-5,8-9H2,1-3H3,(H,20,21);6-7,11,14H,4-5,8-9H2,1-3H3,(H,20,21).

What are the key properties of 8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-9-(2,2-dimethylpropyl)-2,2-dioxo-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide;8-bromo-9-(2,2-dimethylpropyl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxylic acid;8-bromo-9-(2,2-dimethylpropyl)-2,2-dioxo-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxylic acid;N-[4-[chloro(difluoro)methoxy]phenyl]-9-(2,2-dimethylpropyl)-2,2-dioxo-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide?

8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-9-(2,2-dimethylpropyl)-2,2-dioxo-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide;8-bromo-9-(2,2-dimethylpropyl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxylic acid;8-bromo-9-(2,2-dimethylpropyl)-2,2-dioxo-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxylic acid;N-[4-[chloro(difluoro)methoxy]phenyl]-9-(2,2-dimethylpropyl)-2,2-dioxo-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide has a molecular weight of 1971.65 g/mol, XLogP of 19.53, 15 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-9-(2,2-dimethylpropyl)-2,2-dioxo-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide;8-bromo-9-(2,2-dimethylpropyl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxylic acid;8-bromo-9-(2,2-dimethylpropyl)-2,2-dioxo-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxylic acid;N-[4-[chloro(difluoro)methoxy]phenyl]-9-(2,2-dimethylpropyl)-2,2-dioxo-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide is sourced from PubChem (CID 167570617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).