N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(cyclohexanecarbonyl)-1-methylindole-5-carboxamide

C41H43N3O4S — CID 158412427

About N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(cyclohexanecarbonyl)-1-methylindole-5-carboxamide

N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(cyclohexanecarbonyl)-1-methylindole-5-carboxamide (PubChem CID 158412427) has the molecular formula C41H43N3O4S and a molecular weight of 673.88 g/mol. Its IUPAC name is N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(cyclohexanecarbonyl)-1-methylindole-5-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(cyclohexanecarbonyl)-1-methylindole-5-carboxamide
• PubChem CID: 158412427
• Molecular Formula: C41H43N3O4S
• Molecular Weight: 673.88 g/mol
• Exact Mass: 673.30
• IUPAC Name: N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(cyclohexanecarbonyl)-1-methylindole-5-carboxamide
• SMILES: Cn1cc(C(=O)C2CCCCC2)c2cc(C(=O)NCc3ccc(CN(CCSc4ccccc4)Cc4ccc5c(c4)OCO5)cc3)ccc21
• InChI: InChI=1S/C41H43N3O4S/c1-43-27-36(40(45)32-8-4-2-5-9-32)35-23-33(17-18-37(35)43)41(46)42-24-29-12-14-30(15-13-29)25-44(20-21-49-34-10-6-3-7-11-34)26-31-16-19-38-39(22-31)48-28-47-38/h3,6-7,10-19,22-23,27,32H,2,4-5,8-9,20-21,24-26,28H2,1H3,(H,42,46)
• InChIKey: IUXQVFOWFCRABT-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.88
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(cyclohexanecarbonyl)-1-methylindole-5-carboxamide?

The IUPAC name of N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(cyclohexanecarbonyl)-1-methylindole-5-carboxamide (CID 158412427) is N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(cyclohexanecarbonyl)-1-methylindole-5-carboxamide.

What is the SMILES notation for N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(cyclohexanecarbonyl)-1-methylindole-5-carboxamide?

The canonical SMILES for N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(cyclohexanecarbonyl)-1-methylindole-5-carboxamide is Cn1cc(C(=O)C2CCCCC2)c2cc(C(=O)NCc3ccc(CN(CCSc4ccccc4)Cc4ccc5c(c4)OCO5)cc3)ccc21.

What is the InChIKey of N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(cyclohexanecarbonyl)-1-methylindole-5-carboxamide?

The InChIKey is IUXQVFOWFCRABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43N3O4S/c1-43-27-36(40(45)32-8-4-2-5-9-32)35-23-33(17-18-37(35)43)41(46)42-24-29-12-14-30(15-13-29)25-44(20-21-49-34-10-6-3-7-11-34)26-31-16-19-38-39(22-31)48-28-47-38/h3,6-7,10-19,22-23,27,32H,2,4-5,8-9,20-21,24-26,28H2,1H3,(H,42,46).

What are the key properties of N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(cyclohexanecarbonyl)-1-methylindole-5-carboxamide?

N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(cyclohexanecarbonyl)-1-methylindole-5-carboxamide has a molecular weight of 673.88 g/mol, XLogP of 8.39, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(cyclohexanecarbonyl)-1-methylindole-5-carboxamide is sourced from PubChem (CID 158412427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).