About 1-[3-(1H-indol-4-ylsulfanylamino)-4-[7-(methylaminosulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]pyrrole-2-carbonitrile
1-[3-(1H-indol-4-ylsulfanylamino)-4-[7-(methylaminosulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]pyrrole-2-carbonitrile (PubChem CID 143877345) has the molecular formula C27H28N6OS2
and a molecular weight of 516.70 g/mol. Its IUPAC name is 1-[3-(1H-indol-4-ylsulfanylamino)-4-[7-(methylaminosulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]pyrrole-2-carbonitrile.
Molecular Properties
| Compound Name | 1-[3-(1H-indol-4-ylsulfanylamino)-4-[7-(methylaminosulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]pyrrole-2-carbonitrile |
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| PubChem CID | 143877345 |
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| Molecular Formula | C27H28N6OS2 |
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| Molecular Weight | 516.70 g/mol |
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| Exact Mass | 516.18 |
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| IUPAC Name | 1-[3-(1H-indol-4-ylsulfanylamino)-4-[7-(methylaminosulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]pyrrole-2-carbonitrile |
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| SMILES | CNSc1ccc2c(c1)CN(C(=O)C(CCn1cccc1C#N)NSc1cccc3[nH]ccc13)CC2 |
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| InChI | InChI=1S/C27H28N6OS2/c1-29-35-22-8-7-19-10-14-33(18-20(19)16-22)27(34)25(11-15-32-13-3-4-21(32)17-28)31-36-26-6-2-5-24-23(26)9-12-30-24/h2-9,12-13,16,25,29-31H,10-11,14-15,18H2,1H3 |
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| InChIKey | UDCRRQLVAGQKTI-UHFFFAOYSA-N |
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| XLogP | 4.71 |
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| TPSA | 88.88 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 516.70 |
| LogP ≤ 5 | 4.71 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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 1-[3-(1H-indol-4-ylsulfanylamino)-4-[7-(methylaminosulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-[3-(1H-indol-4-ylsulfanylamino)-4-[7-(methylaminosulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]pyrrole-2-carbonitrile (CID 143877345) is 1-[3-(1H-indol-4-ylsulfanylamino)-4-[7-(methylaminosulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-[3-(1H-indol-4-ylsulfanylamino)-4-[7-(methylaminosulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-[3-(1H-indol-4-ylsulfanylamino)-4-[7-(methylaminosulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]pyrrole-2-carbonitrile is CNSc1ccc2c(c1)CN(C(=O)C(CCn1cccc1C#N)NSc1cccc3[nH]ccc13)CC2.
What is the InChIKey of 1-[3-(1H-indol-4-ylsulfanylamino)-4-[7-(methylaminosulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]pyrrole-2-carbonitrile?
The InChIKey is UDCRRQLVAGQKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6OS2/c1-29-35-22-8-7-19-10-14-33(18-20(19)16-22)27(34)25(11-15-32-13-3-4-21(32)17-28)31-36-26-6-2-5-24-23(26)9-12-30-24/h2-9,12-13,16,25,29-31H,10-11,14-15,18H2,1H3.
What are the key properties of 1-[3-(1H-indol-4-ylsulfanylamino)-4-[7-(methylaminosulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]pyrrole-2-carbonitrile?
1-[3-(1H-indol-4-ylsulfanylamino)-4-[7-(methylaminosulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]pyrrole-2-carbonitrile has a molecular weight of 516.70 g/mol, XLogP of 4.71, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-indol-4-ylsulfanylamino)-4-[7-(methylaminosulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 143877345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).