tert-butyl N-[3-[3-[2-(aminomethyl)-4-methoxyphenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]carbamate;sulfanol

C36H48ClN5O4S — CID 145323575

About tert-butyl N-[3-[3-[2-(aminomethyl)-4-methoxyphenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]carbamate;sulfanol

tert-butyl N-[3-[3-[2-(aminomethyl)-4-methoxyphenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]carbamate;sulfanol (PubChem CID 145323575) has the molecular formula C36H48ClN5O4S and a molecular weight of 682.33 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[2-(aminomethyl)-4-methoxyphenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]carbamate;sulfanol.

Molecular Properties

• Compound Name: tert-butyl N-[3-[3-[2-(aminomethyl)-4-methoxyphenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]carbamate;sulfanol
• PubChem CID: 145323575
• Molecular Formula: C36H48ClN5O4S
• Molecular Weight: 682.33 g/mol
• Exact Mass: 681.31
• IUPAC Name: tert-butyl N-[3-[3-[2-(aminomethyl)-4-methoxyphenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]carbamate;sulfanol
• SMILES: COc1ccc(-c2cn(CCCNC(=O)OC(C)(C)C)c3ccc(CN4CCN(Cc5ccccc5Cl)CC4)cc23)c(CN)c1.OS
• InChI: InChI=1S/C36H46ClN5O3.H2OS/c1-36(2,3)45-35(43)39-14-7-15-42-25-32(30-12-11-29(44-4)21-28(30)22-38)31-20-26(10-13-34(31)42)23-40-16-18-41(19-17-40)24-27-8-5-6-9-33(27)37;1-2/h5-6,8-13,20-21,25H,7,14-19,22-24,38H2,1-4H3,(H,39,43);1-2H
• InChIKey: OXOQJBPPYJVFOY-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 105.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.33
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[2-(aminomethyl)-4-methoxyphenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]carbamate;sulfanol?

The IUPAC name of tert-butyl N-[3-[3-[2-(aminomethyl)-4-methoxyphenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]carbamate;sulfanol (CID 145323575) is tert-butyl N-[3-[3-[2-(aminomethyl)-4-methoxyphenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]carbamate;sulfanol.

What is the SMILES notation for tert-butyl N-[3-[3-[2-(aminomethyl)-4-methoxyphenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]carbamate;sulfanol?

The canonical SMILES for tert-butyl N-[3-[3-[2-(aminomethyl)-4-methoxyphenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]carbamate;sulfanol is COc1ccc(-c2cn(CCCNC(=O)OC(C)(C)C)c3ccc(CN4CCN(Cc5ccccc5Cl)CC4)cc23)c(CN)c1.OS.

What is the InChIKey of tert-butyl N-[3-[3-[2-(aminomethyl)-4-methoxyphenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]carbamate;sulfanol?

The InChIKey is OXOQJBPPYJVFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46ClN5O3.H2OS/c1-36(2,3)45-35(43)39-14-7-15-42-25-32(30-12-11-29(44-4)21-28(30)22-38)31-20-26(10-13-34(31)42)23-40-16-18-41(19-17-40)24-27-8-5-6-9-33(27)37;1-2/h5-6,8-13,20-21,25H,7,14-19,22-24,38H2,1-4H3,(H,39,43);1-2H.

What are the key properties of tert-butyl N-[3-[3-[2-(aminomethyl)-4-methoxyphenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]carbamate;sulfanol?

tert-butyl N-[3-[3-[2-(aminomethyl)-4-methoxyphenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]carbamate;sulfanol has a molecular weight of 682.33 g/mol, XLogP of 7.05, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[3-[2-(aminomethyl)-4-methoxyphenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]carbamate;sulfanol is sourced from PubChem (CID 145323575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).