tert-butyl N-[2-[4-[[1,8-difluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate;1,8-difluoro-7-(2-methylphenyl)-3-phenyl-2H-pyrrolo[3,2-e]indazole;N-[2-[4-[[1,8-difluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;N-[2-[4-[[1,8-difluoro-7-(2-methylphenyl)-2H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;tris(sulfur dioxide)

C123H112F11N15O8S3 — CID 167555087

About tert-butyl N-[2-[4-[[1,8-difluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate;1,8-difluoro-7-(2-methylphenyl)-3-phenyl-2H-pyrrolo[3,2-e]indazole;N-[2-[4-[[1,8-difluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;N-[2-[4-[[1,8-difluoro-7-(2-methylphenyl)-2H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;tris(sulfur dioxide)

tert-butyl N-[2-[4-[[1,8-difluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate;1,8-difluoro-7-(2-methylphenyl)-3-phenyl-2H-pyrrolo[3,2-e]indazole;N-[2-[4-[[1,8-difluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;N-[2-[4-[[1,8-difluoro-7-(2-methylphenyl)-2H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;tris(sulfur dioxide) (PubChem CID 167555087) has the molecular formula C123H112F11N15O8S3 and a molecular weight of 2233.52 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[1,8-difluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate;1,8-difluoro-7-(2-methylphenyl)-3-phenyl-2H-pyrrolo[3,2-e]indazole;N-[2-[4-[[1,8-difluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;N-[2-[4-[[1,8-difluoro-7-(2-methylphenyl)-2H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;tris(sulfur dioxide).

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[[1,8-difluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate;1,8-difluoro-7-(2-methylphenyl)-3-phenyl-2H-pyrrolo[3,2-e]indazole;N-[2-[4-[[1,8-difluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;N-[2-[4-[[1,8-difluoro-7-(2-methylphenyl)-2H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;tris(sulfur dioxide)
• PubChem CID: 167555087
• Molecular Formula: C123H112F11N15O8S3
• Molecular Weight: 2233.52 g/mol
• Exact Mass: 2231.78
• IUPAC Name: tert-butyl N-[2-[4-[[1,8-difluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate;1,8-difluoro-7-(2-methylphenyl)-3-phenyl-2H-pyrrolo[3,2-e]indazole;N-[2-[4-[[1,8-difluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;N-[2-[4-[[1,8-difluoro-7-(2-methylphenyl)-2H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;tris(sulfur dioxide)
• SMILES: Cc1ccccc1-c1c(F)c2c3c(F)[nH]nc3ccc2n1Cc1ccc(CCNCCCF)cc1.Cc1ccccc1-c1c(F)c2c3c(F)nn(-c4ccccc4)c3ccc2n1Cc1ccc(CCN(CCCF)C(=O)OC(C)(C)C)cc1.Cc1ccccc1-c1c(F)c2c3c(F)nn(-c4ccccc4)c3ccc2n1Cc1ccc(CCNCCCF)cc1.Cc1ccccc1-c1nc2ccc3c(c(F)[nH]n3-c3ccccc3)c2c1F.O=S=O.O=S=O.O=S=O
• InChI: InChI=1S/C39H39F3N4O2.C34H31F3N4.C28H27F3N4.C22H15F2N3.3O2S/c1-26-11-8-9-14-30(26)36-35(41)33-31(19-20-32-34(33)37(42)43-46(32)29-12-6-5-7-13-29)45(36)25-28-17-15-27(16-18-28)21-24-44(23-10-22-40)38(47)48-39(2,3)4;1-23-8-5-6-11-27(23)33-32(36)30-28(16-17-29-31(30)34(37)39-41(29)26-9-3-2-4-10-26)40(33)22-25-14-12-24(13-15-25)18-21-38-20-7-19-35;1-18-5-2-3-6-21(18)27-26(30)25-23(12-11-22-24(25)28(31)34-33-22)35(27)17-20-9-7-19(8-10-20)13-16-32-15-4-14-29;1-13-7-5-6-10-15(13)21-20(23)18-16(25-21)11-12-17-19(18)22(24)26-27(17)14-8-3-2-4-9-14;3*1-3-2/h5-9,11-20H,10,21-25H2,1-4H3;2-6,8-17,38H,7,18-22H2,1H3;2-3,5-12,32H,4,13-17H2,1H3,(H,33,34);2-12,26H,1H3
• InChIKey: SBAQMSJYLJPIHV-UHFFFAOYSA-N
• XLogP: 27.26
• TPSA: 268.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 31
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2233.52
LogP ≤ 5	27.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[1,8-difluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate;1,8-difluoro-7-(2-methylphenyl)-3-phenyl-2H-pyrrolo[3,2-e]indazole;N-[2-[4-[[1,8-difluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;N-[2-[4-[[1,8-difluoro-7-(2-methylphenyl)-2H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;tris(sulfur dioxide)?

The IUPAC name of tert-butyl N-[2-[4-[[1,8-difluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate;1,8-difluoro-7-(2-methylphenyl)-3-phenyl-2H-pyrrolo[3,2-e]indazole;N-[2-[4-[[1,8-difluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;N-[2-[4-[[1,8-difluoro-7-(2-methylphenyl)-2H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;tris(sulfur dioxide) (CID 167555087) is tert-butyl N-[2-[4-[[1,8-difluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate;1,8-difluoro-7-(2-methylphenyl)-3-phenyl-2H-pyrrolo[3,2-e]indazole;N-[2-[4-[[1,8-difluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;N-[2-[4-[[1,8-difluoro-7-(2-methylphenyl)-2H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;tris(sulfur dioxide).

What is the SMILES notation for tert-butyl N-[2-[4-[[1,8-difluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate;1,8-difluoro-7-(2-methylphenyl)-3-phenyl-2H-pyrrolo[3,2-e]indazole;N-[2-[4-[[1,8-difluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;N-[2-[4-[[1,8-difluoro-7-(2-methylphenyl)-2H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;tris(sulfur dioxide)?

The canonical SMILES for tert-butyl N-[2-[4-[[1,8-difluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate;1,8-difluoro-7-(2-methylphenyl)-3-phenyl-2H-pyrrolo[3,2-e]indazole;N-[2-[4-[[1,8-difluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;N-[2-[4-[[1,8-difluoro-7-(2-methylphenyl)-2H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;tris(sulfur dioxide) is Cc1ccccc1-c1c(F)c2c3c(F)[nH]nc3ccc2n1Cc1ccc(CCNCCCF)cc1.Cc1ccccc1-c1c(F)c2c3c(F)nn(-c4ccccc4)c3ccc2n1Cc1ccc(CCN(CCCF)C(=O)OC(C)(C)C)cc1.Cc1ccccc1-c1c(F)c2c3c(F)nn(-c4ccccc4)c3ccc2n1Cc1ccc(CCNCCCF)cc1.Cc1ccccc1-c1nc2ccc3c(c(F)[nH]n3-c3ccccc3)c2c1F.O=S=O.O=S=O.O=S=O.

What is the InChIKey of tert-butyl N-[2-[4-[[1,8-difluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate;1,8-difluoro-7-(2-methylphenyl)-3-phenyl-2H-pyrrolo[3,2-e]indazole;N-[2-[4-[[1,8-difluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;N-[2-[4-[[1,8-difluoro-7-(2-methylphenyl)-2H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;tris(sulfur dioxide)?

The InChIKey is SBAQMSJYLJPIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39F3N4O2.C34H31F3N4.C28H27F3N4.C22H15F2N3.3O2S/c1-26-11-8-9-14-30(26)36-35(41)33-31(19-20-32-34(33)37(42)43-46(32)29-12-6-5-7-13-29)45(36)25-28-17-15-27(16-18-28)21-24-44(23-10-22-40)38(47)48-39(2,3)4;1-23-8-5-6-11-27(23)33-32(36)30-28(16-17-29-31(30)34(37)39-41(29)26-9-3-2-4-10-26)40(33)22-25-14-12-24(13-15-25)18-21-38-20-7-19-35;1-18-5-2-3-6-21(18)27-26(30)25-23(12-11-22-24(25)28(31)34-33-22)35(27)17-20-9-7-19(8-10-20)13-16-32-15-4-14-29;1-13-7-5-6-10-15(13)21-20(23)18-16(25-21)11-12-17-19(18)22(24)26-27(17)14-8-3-2-4-9-14;3*1-3-2/h5-9,11-20H,10,21-25H2,1-4H3;2-6,8-17,38H,7,18-22H2,1H3;2-3,5-12,32H,4,13-17H2,1H3,(H,33,34);2-12,26H,1H3;;;.

What are the key properties of tert-butyl N-[2-[4-[[1,8-difluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate;1,8-difluoro-7-(2-methylphenyl)-3-phenyl-2H-pyrrolo[3,2-e]indazole;N-[2-[4-[[1,8-difluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;N-[2-[4-[[1,8-difluoro-7-(2-methylphenyl)-2H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;tris(sulfur dioxide)?

tert-butyl N-[2-[4-[[1,8-difluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate;1,8-difluoro-7-(2-methylphenyl)-3-phenyl-2H-pyrrolo[3,2-e]indazole;N-[2-[4-[[1,8-difluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;N-[2-[4-[[1,8-difluoro-7-(2-methylphenyl)-2H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;tris(sulfur dioxide) has a molecular weight of 2233.52 g/mol, XLogP of 27.26, 31 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[[1,8-difluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate;1,8-difluoro-7-(2-methylphenyl)-3-phenyl-2H-pyrrolo[3,2-e]indazole;N-[2-[4-[[1,8-difluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;N-[2-[4-[[1,8-difluoro-7-(2-methylphenyl)-2H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;tris(sulfur dioxide) is sourced from PubChem (CID 167555087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).