tert-butyl 3-[5-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]thieno[3,2-c]pyrazole-1-carboxylate;tert-butyl 3-[5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]thieno[3,2-c]pyrazole-1-carboxylate;tert-butyl 3-[5-[hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]thieno[3,2-c]pyrazole-1-carboxylate;phenyl-[2-(1H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-5-yl]methanol

C98H98N12O16S4 — CID 159512013

About tert-butyl 3-[5-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]thieno[3,2-c]pyrazole-1-carboxylate;tert-butyl 3-[5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]thieno[3,2-c]pyrazole-1-carboxylate;tert-butyl 3-[5-[hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]thieno[3,2-c]pyrazole-1-carboxylate;phenyl-[2-(1H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-5-yl]methanol

tert-butyl 3-[5-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]thieno[3,2-c]pyrazole-1-carboxylate;tert-butyl 3-[5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]thieno[3,2-c]pyrazole-1-carboxylate;tert-butyl 3-[5-[hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]thieno[3,2-c]pyrazole-1-carboxylate;phenyl-[2-(1H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-5-yl]methanol (PubChem CID 159512013) has the molecular formula C98H98N12O16S4 and a molecular weight of 1828.20 g/mol. Its IUPAC name is tert-butyl 3-[5-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]thieno[3,2-c]pyrazole-1-carboxylate;tert-butyl 3-[5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]thieno[3,2-c]pyrazole-1-carboxylate;tert-butyl 3-[5-[hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]thieno[3,2-c]pyrazole-1-carboxylate;phenyl-[2-(1H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-5-yl]methanol.

Molecular Properties

• Compound Name: tert-butyl 3-[5-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]thieno[3,2-c]pyrazole-1-carboxylate;tert-butyl 3-[5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]thieno[3,2-c]pyrazole-1-carboxylate;tert-butyl 3-[5-[hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]thieno[3,2-c]pyrazole-1-carboxylate;phenyl-[2-(1H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-5-yl]methanol
• PubChem CID: 159512013
• Molecular Formula: C98H98N12O16S4
• Molecular Weight: 1828.20 g/mol
• Exact Mass: 1826.61
• IUPAC Name: tert-butyl 3-[5-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]thieno[3,2-c]pyrazole-1-carboxylate;tert-butyl 3-[5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]thieno[3,2-c]pyrazole-1-carboxylate;tert-butyl 3-[5-[hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]thieno[3,2-c]pyrazole-1-carboxylate;phenyl-[2-(1H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-5-yl]methanol
• SMILES: CC(C)(C)OC(=O)n1nc(-c2cc3cc(C(O)c4ccccc4)ccc3n2C(=O)OC(C)(C)C)c2sccc21.CC(C)(C)OC(=O)n1nc(-c2cc3cc(C=O)ccc3n2C(=O)OC(C)(C)C)c2sccc21.CC(C)(C)OC(=O)n1nc(-c2cc3cc(CO)ccc3n2C(=O)OC(C)(C)C)c2sccc21.OC(c1ccccc1)c1ccc2[nH]c(-c3n[nH]c4ccsc34)cc2c1
• InChI: InChI=1S/C30H31N3O5S.C24H27N3O5S.C24H25N3O5S.C20H15N3OS/c1-29(2,3)37-27(35)32-21-13-12-19(25(34)18-10-8-7-9-11-18)16-20(21)17-23(32)24-26-22(14-15-39-26)33(31-24)28(36)38-30(4,5)6;2*1-23(2,3)31-21(29)26-16-8-7-14(13-28)11-15(16)12-18(26)19-20-17(9-10-33-20)27(25-19)22(30)32-24(4,5)6;24-19(12-4-2-1-3-5-12)13-6-7-15-14(10-13)11-17(21-15)18-20-16(22-23-18)8-9-25-20/h7-17,25,34H,1-6H3;7-12,28H,13H2,1-6H3;7-13H,1-6H3;1-11,19,21,24H,(H,22,23)
• InChIKey: MASJISLBHGLKRP-UHFFFAOYSA-N
• XLogP: 24.10
• TPSA: 348.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 10
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1828.20
LogP ≤ 5	24.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]thieno[3,2-c]pyrazole-1-carboxylate;tert-butyl 3-[5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]thieno[3,2-c]pyrazole-1-carboxylate;tert-butyl 3-[5-[hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]thieno[3,2-c]pyrazole-1-carboxylate;phenyl-[2-(1H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-5-yl]methanol?

The IUPAC name of tert-butyl 3-[5-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]thieno[3,2-c]pyrazole-1-carboxylate;tert-butyl 3-[5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]thieno[3,2-c]pyrazole-1-carboxylate;tert-butyl 3-[5-[hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]thieno[3,2-c]pyrazole-1-carboxylate;phenyl-[2-(1H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-5-yl]methanol (CID 159512013) is tert-butyl 3-[5-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]thieno[3,2-c]pyrazole-1-carboxylate;tert-butyl 3-[5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]thieno[3,2-c]pyrazole-1-carboxylate;tert-butyl 3-[5-[hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]thieno[3,2-c]pyrazole-1-carboxylate;phenyl-[2-(1H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-5-yl]methanol.

What is the SMILES notation for tert-butyl 3-[5-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]thieno[3,2-c]pyrazole-1-carboxylate;tert-butyl 3-[5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]thieno[3,2-c]pyrazole-1-carboxylate;tert-butyl 3-[5-[hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]thieno[3,2-c]pyrazole-1-carboxylate;phenyl-[2-(1H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-5-yl]methanol?

The canonical SMILES for tert-butyl 3-[5-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]thieno[3,2-c]pyrazole-1-carboxylate;tert-butyl 3-[5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]thieno[3,2-c]pyrazole-1-carboxylate;tert-butyl 3-[5-[hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]thieno[3,2-c]pyrazole-1-carboxylate;phenyl-[2-(1H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-5-yl]methanol is CC(C)(C)OC(=O)n1nc(-c2cc3cc(C(O)c4ccccc4)ccc3n2C(=O)OC(C)(C)C)c2sccc21.CC(C)(C)OC(=O)n1nc(-c2cc3cc(C=O)ccc3n2C(=O)OC(C)(C)C)c2sccc21.CC(C)(C)OC(=O)n1nc(-c2cc3cc(CO)ccc3n2C(=O)OC(C)(C)C)c2sccc21.OC(c1ccccc1)c1ccc2[nH]c(-c3n[nH]c4ccsc34)cc2c1.

What is the InChIKey of tert-butyl 3-[5-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]thieno[3,2-c]pyrazole-1-carboxylate;tert-butyl 3-[5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]thieno[3,2-c]pyrazole-1-carboxylate;tert-butyl 3-[5-[hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]thieno[3,2-c]pyrazole-1-carboxylate;phenyl-[2-(1H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-5-yl]methanol?

The InChIKey is MASJISLBHGLKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O5S.C24H27N3O5S.C24H25N3O5S.C20H15N3OS/c1-29(2,3)37-27(35)32-21-13-12-19(25(34)18-10-8-7-9-11-18)16-20(21)17-23(32)24-26-22(14-15-39-26)33(31-24)28(36)38-30(4,5)6;2*1-23(2,3)31-21(29)26-16-8-7-14(13-28)11-15(16)12-18(26)19-20-17(9-10-33-20)27(25-19)22(30)32-24(4,5)6;24-19(12-4-2-1-3-5-12)13-6-7-15-14(10-13)11-17(21-15)18-20-16(22-23-18)8-9-25-20/h7-17,25,34H,1-6H3;7-12,28H,13H2,1-6H3;7-13H,1-6H3;1-11,19,21,24H,(H,22,23).

What are the key properties of tert-butyl 3-[5-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]thieno[3,2-c]pyrazole-1-carboxylate;tert-butyl 3-[5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]thieno[3,2-c]pyrazole-1-carboxylate;tert-butyl 3-[5-[hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]thieno[3,2-c]pyrazole-1-carboxylate;phenyl-[2-(1H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-5-yl]methanol?

tert-butyl 3-[5-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]thieno[3,2-c]pyrazole-1-carboxylate;tert-butyl 3-[5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]thieno[3,2-c]pyrazole-1-carboxylate;tert-butyl 3-[5-[hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]thieno[3,2-c]pyrazole-1-carboxylate;phenyl-[2-(1H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-5-yl]methanol has a molecular weight of 1828.20 g/mol, XLogP of 24.10, 10 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]thieno[3,2-c]pyrazole-1-carboxylate;tert-butyl 3-[5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]thieno[3,2-c]pyrazole-1-carboxylate;tert-butyl 3-[5-[hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]thieno[3,2-c]pyrazole-1-carboxylate;phenyl-[2-(1H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-5-yl]methanol is sourced from PubChem (CID 159512013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).