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

C111H112BrCl3F3N11O8S3 — CID 167580301

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

tert-butyl N-[2-[4-(bromomethyl)-3-chlorophenyl]ethyl]-N-(3-fluoropropyl)carbamate;6-[[2-chloro-4-(6-fluorohexyl)phenyl]methyl]-8-methyl-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazole;N-[2-[3-chloro-4-[[8-methyl-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;8-methyl-7-(2-methylphenyl)-3-phenyl-2H-pyrrolo[3,2-e]indazole;tris(sulfur dioxide) (PubChem CID 167580301) has the molecular formula C111H112BrCl3F3N11O8S3 and a molecular weight of 2067.64 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(bromomethyl)-3-chlorophenyl]ethyl]-N-(3-fluoropropyl)carbamate;6-[[2-chloro-4-(6-fluorohexyl)phenyl]methyl]-8-methyl-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazole;N-[2-[3-chloro-4-[[8-methyl-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;8-methyl-7-(2-methylphenyl)-3-phenyl-2H-pyrrolo[3,2-e]indazole;tris(sulfur dioxide).

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-(bromomethyl)-3-chlorophenyl]ethyl]-N-(3-fluoropropyl)carbamate;6-[[2-chloro-4-(6-fluorohexyl)phenyl]methyl]-8-methyl-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazole;N-[2-[3-chloro-4-[[8-methyl-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;8-methyl-7-(2-methylphenyl)-3-phenyl-2H-pyrrolo[3,2-e]indazole;tris(sulfur dioxide)
• PubChem CID: 167580301
• Molecular Formula: C111H112BrCl3F3N11O8S3
• Molecular Weight: 2067.64 g/mol
• Exact Mass: 2063.61
• IUPAC Name: tert-butyl N-[2-[4-(bromomethyl)-3-chlorophenyl]ethyl]-N-(3-fluoropropyl)carbamate;6-[[2-chloro-4-(6-fluorohexyl)phenyl]methyl]-8-methyl-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazole;N-[2-[3-chloro-4-[[8-methyl-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;8-methyl-7-(2-methylphenyl)-3-phenyl-2H-pyrrolo[3,2-e]indazole;tris(sulfur dioxide)
• SMILES: CC(C)(C)OC(=O)N(CCCF)CCc1ccc(CBr)c(Cl)c1.Cc1ccccc1-c1c(C)c2c3cnn(-c4ccccc4)c3ccc2n1Cc1ccc(CCCCCCF)cc1Cl.Cc1ccccc1-c1c(C)c2c3cnn(-c4ccccc4)c3ccc2n1Cc1ccc(CCNCCCF)cc1Cl.Cc1ccccc1-c1nc2ccc3c(c[nH]n3-c3ccccc3)c2c1C.O=S=O.O=S=O.O=S=O
• InChI: InChI=1S/C36H35ClFN3.C35H34ClFN4.C23H19N3.C17H24BrClFNO2.3O2S/c1-25-12-9-10-16-30(25)36-26(2)35-31-23-39-41(29-14-7-5-8-15-29)33(31)19-20-34(35)40(36)24-28-18-17-27(22-32(28)37)13-6-3-4-11-21-38;1-24-9-6-7-12-29(24)35-25(2)34-30-22-39-41(28-10-4-3-5-11-28)32(30)15-16-33(34)40(35)23-27-14-13-26(21-31(27)36)17-20-38-19-8-18-37;1-15-8-6-7-11-18(15)23-16(2)22-19-14-24-26(17-9-4-3-5-10-17)21(19)13-12-20(22)25-23;1-17(2,3)23-16(22)21(9-4-8-20)10-7-13-5-6-14(12-18)15(19)11-13;3*1-3-2/h5,7-10,12,14-20,22-23H,3-4,6,11,13,21,24H2,1-2H3;3-7,9-16,21-22,38H,8,17-20,23H2,1-2H3;3-14,24H,1-2H3;5-6,11H,4,7-10,12H2,1-3H3
• InChIKey: YDOQPNZCZZXLKJ-UHFFFAOYSA-N
• XLogP: 27.65
• 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	2067.64
LogP ≤ 5	27.65
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-chlorophenyl]ethyl]-N-(3-fluoropropyl)carbamate;6-[[2-chloro-4-(6-fluorohexyl)phenyl]methyl]-8-methyl-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazole;N-[2-[3-chloro-4-[[8-methyl-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;8-methyl-7-(2-methylphenyl)-3-phenyl-2H-pyrrolo[3,2-e]indazole;tris(sulfur dioxide)?

The IUPAC name of tert-butyl N-[2-[4-(bromomethyl)-3-chlorophenyl]ethyl]-N-(3-fluoropropyl)carbamate;6-[[2-chloro-4-(6-fluorohexyl)phenyl]methyl]-8-methyl-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazole;N-[2-[3-chloro-4-[[8-methyl-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;8-methyl-7-(2-methylphenyl)-3-phenyl-2H-pyrrolo[3,2-e]indazole;tris(sulfur dioxide) (CID 167580301) is tert-butyl N-[2-[4-(bromomethyl)-3-chlorophenyl]ethyl]-N-(3-fluoropropyl)carbamate;6-[[2-chloro-4-(6-fluorohexyl)phenyl]methyl]-8-methyl-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazole;N-[2-[3-chloro-4-[[8-methyl-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;8-methyl-7-(2-methylphenyl)-3-phenyl-2H-pyrrolo[3,2-e]indazole;tris(sulfur dioxide).

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

The canonical SMILES for tert-butyl N-[2-[4-(bromomethyl)-3-chlorophenyl]ethyl]-N-(3-fluoropropyl)carbamate;6-[[2-chloro-4-(6-fluorohexyl)phenyl]methyl]-8-methyl-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazole;N-[2-[3-chloro-4-[[8-methyl-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;8-methyl-7-(2-methylphenyl)-3-phenyl-2H-pyrrolo[3,2-e]indazole;tris(sulfur dioxide) is CC(C)(C)OC(=O)N(CCCF)CCc1ccc(CBr)c(Cl)c1.Cc1ccccc1-c1c(C)c2c3cnn(-c4ccccc4)c3ccc2n1Cc1ccc(CCCCCCF)cc1Cl.Cc1ccccc1-c1c(C)c2c3cnn(-c4ccccc4)c3ccc2n1Cc1ccc(CCNCCCF)cc1Cl.Cc1ccccc1-c1nc2ccc3c(c[nH]n3-c3ccccc3)c2c1C.O=S=O.O=S=O.O=S=O.

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

The InChIKey is YDOQPNZCZZXLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClFN3.C35H34ClFN4.C23H19N3.C17H24BrClFNO2.3O2S/c1-25-12-9-10-16-30(25)36-26(2)35-31-23-39-41(29-14-7-5-8-15-29)33(31)19-20-34(35)40(36)24-28-18-17-27(22-32(28)37)13-6-3-4-11-21-38;1-24-9-6-7-12-29(24)35-25(2)34-30-22-39-41(28-10-4-3-5-11-28)32(30)15-16-33(34)40(35)23-27-14-13-26(21-31(27)36)17-20-38-19-8-18-37;1-15-8-6-7-11-18(15)23-16(2)22-19-14-24-26(17-9-4-3-5-10-17)21(19)13-12-20(22)25-23;1-17(2,3)23-16(22)21(9-4-8-20)10-7-13-5-6-14(12-18)15(19)11-13;3*1-3-2/h5,7-10,12,14-20,22-23H,3-4,6,11,13,21,24H2,1-2H3;3-7,9-16,21-22,38H,8,17-20,23H2,1-2H3;3-14,24H,1-2H3;5-6,11H,4,7-10,12H2,1-3H3;;;.

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

tert-butyl N-[2-[4-(bromomethyl)-3-chlorophenyl]ethyl]-N-(3-fluoropropyl)carbamate;6-[[2-chloro-4-(6-fluorohexyl)phenyl]methyl]-8-methyl-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazole;N-[2-[3-chloro-4-[[8-methyl-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;8-methyl-7-(2-methylphenyl)-3-phenyl-2H-pyrrolo[3,2-e]indazole;tris(sulfur dioxide) has a molecular weight of 2067.64 g/mol, XLogP of 27.65, 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-chlorophenyl]ethyl]-N-(3-fluoropropyl)carbamate;6-[[2-chloro-4-(6-fluorohexyl)phenyl]methyl]-8-methyl-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazole;N-[2-[3-chloro-4-[[8-methyl-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine;8-methyl-7-(2-methylphenyl)-3-phenyl-2H-pyrrolo[3,2-e]indazole;tris(sulfur dioxide) is sourced from PubChem (CID 167580301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).