About N-[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanyl-4-[bis(1H-indol-3-yl)methyl]benzamide
N-[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanyl-4-[bis(1H-indol-3-yl)methyl]benzamide (PubChem CID 146324809) has the molecular formula C47H40N4O3S2
and a molecular weight of 773.00 g/mol. Its IUPAC name is N-[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanyl-4-[bis(1H-indol-3-yl)methyl]benzamide.
Molecular Properties
| Compound Name | N-[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanyl-4-[bis(1H-indol-3-yl)methyl]benzamide |
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| PubChem CID | 146324809 |
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| Molecular Formula | C47H40N4O3S2 |
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| Molecular Weight | 773.00 g/mol |
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| Exact Mass | 772.25 |
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| IUPAC Name | N-[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanyl-4-[bis(1H-indol-3-yl)methyl]benzamide |
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| SMILES | O=C(NSc1ccc(CN(CCSc2ccccc2)Cc2ccc3c(c2)OCO3)cc1)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1 |
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| InChI | InChI=1S/C47H40N4O3S2/c52-47(35-19-17-34(18-20-35)46(40-27-48-42-12-6-4-10-38(40)42)41-28-49-43-13-7-5-11-39(41)43)50-56-37-21-14-32(15-22-37)29-51(24-25-55-36-8-2-1-3-9-36)30-33-16-23-44-45(26-33)54-31-53-44/h1-23,26-28,46,48-49H,24-25,29-31H2,(H,50,52) |
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| InChIKey | IQRUUHREHVYXQX-UHFFFAOYSA-N |
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| XLogP | 10.79 |
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| TPSA | 82.38 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 56 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 773.00 |
| LogP ≤ 5 | 10.79 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanyl-4-[bis(1H-indol-3-yl)methyl]benzamide?
The IUPAC name of N-[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanyl-4-[bis(1H-indol-3-yl)methyl]benzamide (CID 146324809) is N-[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanyl-4-[bis(1H-indol-3-yl)methyl]benzamide.
What is the SMILES notation for N-[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanyl-4-[bis(1H-indol-3-yl)methyl]benzamide?
The canonical SMILES for N-[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanyl-4-[bis(1H-indol-3-yl)methyl]benzamide is O=C(NSc1ccc(CN(CCSc2ccccc2)Cc2ccc3c(c2)OCO3)cc1)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of N-[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanyl-4-[bis(1H-indol-3-yl)methyl]benzamide?
The InChIKey is IQRUUHREHVYXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H40N4O3S2/c52-47(35-19-17-34(18-20-35)46(40-27-48-42-12-6-4-10-38(40)42)41-28-49-43-13-7-5-11-39(41)43)50-56-37-21-14-32(15-22-37)29-51(24-25-55-36-8-2-1-3-9-36)30-33-16-23-44-45(26-33)54-31-53-44/h1-23,26-28,46,48-49H,24-25,29-31H2,(H,50,52).
What are the key properties of N-[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanyl-4-[bis(1H-indol-3-yl)methyl]benzamide?
N-[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanyl-4-[bis(1H-indol-3-yl)methyl]benzamide has a molecular weight of 773.00 g/mol, XLogP of 10.79, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanyl-4-[bis(1H-indol-3-yl)methyl]benzamide is sourced from PubChem (CID 146324809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).