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

C108H103BrCl3F6N11O8S3 — CID 167625711

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

tert-butyl N-[2-[4-(bromomethyl)-3-fluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate;8-chloro-6-[[2-fluoro-4-(6-fluorohexyl)phenyl]methyl]-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazole;8-chloro-7-(2-methylphenyl)-3-phenyl-2H-pyrrolo[3,2-e]indazole;N-[2-[4-[[8-chloro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-3-fluoropropan-1-amine;tris(sulfur dioxide) (PubChem CID 167625711) has the molecular formula C108H103BrCl3F6N11O8S3 and a molecular weight of 2079.53 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(bromomethyl)-3-fluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate;8-chloro-6-[[2-fluoro-4-(6-fluorohexyl)phenyl]methyl]-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazole;8-chloro-7-(2-methylphenyl)-3-phenyl-2H-pyrrolo[3,2-e]indazole;N-[2-[4-[[8-chloro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-3-fluoropropan-1-amine;tris(sulfur dioxide).

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-(bromomethyl)-3-fluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate;8-chloro-6-[[2-fluoro-4-(6-fluorohexyl)phenyl]methyl]-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazole;8-chloro-7-(2-methylphenyl)-3-phenyl-2H-pyrrolo[3,2-e]indazole;N-[2-[4-[[8-chloro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-3-fluoropropan-1-amine;tris(sulfur dioxide)
• PubChem CID: 167625711
• Molecular Formula: C108H103BrCl3F6N11O8S3
• Molecular Weight: 2079.53 g/mol
• Exact Mass: 2075.53
• IUPAC Name: tert-butyl N-[2-[4-(bromomethyl)-3-fluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate;8-chloro-6-[[2-fluoro-4-(6-fluorohexyl)phenyl]methyl]-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazole;8-chloro-7-(2-methylphenyl)-3-phenyl-2H-pyrrolo[3,2-e]indazole;N-[2-[4-[[8-chloro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-3-fluoropropan-1-amine;tris(sulfur dioxide)
• SMILES: CC(C)(C)OC(=O)N(CCCF)CCc1ccc(CBr)c(F)c1.Cc1ccccc1-c1c(Cl)c2c3cnn(-c4ccccc4)c3ccc2n1Cc1ccc(CCCCCCF)cc1F.Cc1ccccc1-c1c(Cl)c2c3cnn(-c4ccccc4)c3ccc2n1Cc1ccc(CCNCCCF)cc1F.Cc1ccccc1-c1nc2ccc3c(c[nH]n3-c3ccccc3)c2c1Cl.O=S=O.O=S=O.O=S=O
• InChI: InChI=1S/C35H32ClF2N3.C34H31ClF2N4.C22H16ClN3.C17H24BrF2NO2.3O2S/c1-24-11-8-9-15-28(24)35-34(36)33-29-22-39-41(27-13-6-4-7-14-27)31(29)18-19-32(33)40(35)23-26-17-16-25(21-30(26)38)12-5-2-3-10-20-37;1-23-8-5-6-11-27(23)34-33(35)32-28-21-39-41(26-9-3-2-4-10-26)30(28)14-15-31(32)40(34)22-25-13-12-24(20-29(25)37)16-19-38-18-7-17-36;1-14-7-5-6-10-16(14)22-21(23)20-17-13-24-26(15-8-3-2-4-9-15)19(17)12-11-18(20)25-22;1-17(2,3)23-16(22)21(9-4-8-19)10-7-13-5-6-14(12-18)15(20)11-13;3*1-3-2/h4,6-9,11,13-19,21-22H,2-3,5,10,12,20,23H2,1H3;2-6,8-15,20-21,38H,7,16-19,22H2,1H3;2-13,24H,1H3;5-6,11H,4,7-10,12H2,1-3H3
• InChIKey: AJPGAZASRFFIQA-UHFFFAOYSA-N
• XLogP: 27.14
• TPSA: 223.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2079.53
LogP ≤ 5	27.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[2-[4-(bromomethyl)-3-fluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate;8-chloro-6-[[2-fluoro-4-(6-fluorohexyl)phenyl]methyl]-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazole;8-chloro-7-(2-methylphenyl)-3-phenyl-2H-pyrrolo[3,2-e]indazole;N-[2-[4-[[8-chloro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-3-fluoropropan-1-amine;tris(sulfur dioxide) (CID 167625711) is tert-butyl N-[2-[4-(bromomethyl)-3-fluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate;8-chloro-6-[[2-fluoro-4-(6-fluorohexyl)phenyl]methyl]-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazole;8-chloro-7-(2-methylphenyl)-3-phenyl-2H-pyrrolo[3,2-e]indazole;N-[2-[4-[[8-chloro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-3-fluoropropan-1-amine;tris(sulfur dioxide).

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

The canonical SMILES for tert-butyl N-[2-[4-(bromomethyl)-3-fluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate;8-chloro-6-[[2-fluoro-4-(6-fluorohexyl)phenyl]methyl]-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazole;8-chloro-7-(2-methylphenyl)-3-phenyl-2H-pyrrolo[3,2-e]indazole;N-[2-[4-[[8-chloro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-3-fluoropropan-1-amine;tris(sulfur dioxide) is CC(C)(C)OC(=O)N(CCCF)CCc1ccc(CBr)c(F)c1.Cc1ccccc1-c1c(Cl)c2c3cnn(-c4ccccc4)c3ccc2n1Cc1ccc(CCCCCCF)cc1F.Cc1ccccc1-c1c(Cl)c2c3cnn(-c4ccccc4)c3ccc2n1Cc1ccc(CCNCCCF)cc1F.Cc1ccccc1-c1nc2ccc3c(c[nH]n3-c3ccccc3)c2c1Cl.O=S=O.O=S=O.O=S=O.

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

The InChIKey is AJPGAZASRFFIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32ClF2N3.C34H31ClF2N4.C22H16ClN3.C17H24BrF2NO2.3O2S/c1-24-11-8-9-15-28(24)35-34(36)33-29-22-39-41(27-13-6-4-7-14-27)31(29)18-19-32(33)40(35)23-26-17-16-25(21-30(26)38)12-5-2-3-10-20-37;1-23-8-5-6-11-27(23)34-33(35)32-28-21-39-41(26-9-3-2-4-10-26)30(28)14-15-31(32)40(34)22-25-13-12-24(20-29(25)37)16-19-38-18-7-17-36;1-14-7-5-6-10-16(14)22-21(23)20-17-13-24-26(15-8-3-2-4-9-15)19(17)12-11-18(20)25-22;1-17(2,3)23-16(22)21(9-4-8-19)10-7-13-5-6-14(12-18)15(20)11-13;3*1-3-2/h4,6-9,11,13-19,21-22H,2-3,5,10,12,20,23H2,1H3;2-6,8-15,20-21,38H,7,16-19,22H2,1H3;2-13,24H,1H3;5-6,11H,4,7-10,12H2,1-3H3;;;.

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

tert-butyl N-[2-[4-(bromomethyl)-3-fluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate;8-chloro-6-[[2-fluoro-4-(6-fluorohexyl)phenyl]methyl]-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazole;8-chloro-7-(2-methylphenyl)-3-phenyl-2H-pyrrolo[3,2-e]indazole;N-[2-[4-[[8-chloro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-3-fluoropropan-1-amine;tris(sulfur dioxide) has a molecular weight of 2079.53 g/mol, XLogP of 27.14, 29 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-(bromomethyl)-3-fluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate;8-chloro-6-[[2-fluoro-4-(6-fluorohexyl)phenyl]methyl]-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazole;8-chloro-7-(2-methylphenyl)-3-phenyl-2H-pyrrolo[3,2-e]indazole;N-[2-[4-[[8-chloro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-3-fluoropropan-1-amine;tris(sulfur dioxide) is sourced from PubChem (CID 167625711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).