4-[[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoyl]amino]butyl nitrate

C31H42ClN3O4S — CID 25154388

About 4-[[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoyl]amino]butyl nitrate

4-[[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoyl]amino]butyl nitrate (PubChem CID 25154388) has the molecular formula C31H42ClN3O4S and a molecular weight of 588.21 g/mol. Its IUPAC name is 4-[[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoyl]amino]butyl nitrate.

Molecular Properties

• Compound Name: 4-[[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoyl]amino]butyl nitrate
• PubChem CID: 25154388
• Molecular Formula: C31H42ClN3O4S
• Molecular Weight: 588.21 g/mol
• Exact Mass: 587.26
• IUPAC Name: 4-[[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoyl]amino]butyl nitrate
• SMILES: CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)NCCCCO[N+](=O)[O-])n2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C31H42ClN3O4S/c1-21(2)23-12-15-26-25(18-23)28(40-30(3,4)5)27(34(26)20-22-10-13-24(32)14-11-22)19-31(6,7)29(36)33-16-8-9-17-39-35(37)38/h10-15,18,21H,8-9,16-17,19-20H2,1-7H3,(H,33,36)
• InChIKey: AVKQWNMETJWQTN-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 86.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.21
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoyl]amino]butyl nitrate?

The IUPAC name of 4-[[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoyl]amino]butyl nitrate (CID 25154388) is 4-[[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoyl]amino]butyl nitrate.

What is the SMILES notation for 4-[[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoyl]amino]butyl nitrate?

The canonical SMILES for 4-[[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoyl]amino]butyl nitrate is CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)NCCCCO[N+](=O)[O-])n2Cc1ccc(Cl)cc1.

What is the InChIKey of 4-[[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoyl]amino]butyl nitrate?

The InChIKey is AVKQWNMETJWQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42ClN3O4S/c1-21(2)23-12-15-26-25(18-23)28(40-30(3,4)5)27(34(26)20-22-10-13-24(32)14-11-22)19-31(6,7)29(36)33-16-8-9-17-39-35(37)38/h10-15,18,21H,8-9,16-17,19-20H2,1-7H3,(H,33,36).

What are the key properties of 4-[[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoyl]amino]butyl nitrate?

4-[[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoyl]amino]butyl nitrate has a molecular weight of 588.21 g/mol, XLogP of 8.03, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoyl]amino]butyl nitrate is sourced from PubChem (CID 25154388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).