About 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-1-(1,1-dihydroxythietan-3-yl)-6-methylindole-5-carbonitrile
3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-1-(1,1-dihydroxythietan-3-yl)-6-methylindole-5-carbonitrile (PubChem CID 137422778) has the molecular formula C34H33ClN4O4S
and a molecular weight of 629.18 g/mol. Its IUPAC name is 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-1-(1,1-dihydroxythietan-3-yl)-6-methylindole-5-carbonitrile.
Molecular Properties
| Compound Name | 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-1-(1,1-dihydroxythietan-3-yl)-6-methylindole-5-carbonitrile |
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| PubChem CID | 137422778 |
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| Molecular Formula | C34H33ClN4O4S |
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| Molecular Weight | 629.18 g/mol |
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| Exact Mass | 628.19 |
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| IUPAC Name | 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-1-(1,1-dihydroxythietan-3-yl)-6-methylindole-5-carbonitrile |
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| SMILES | COc1ccc(CN(Cc2ccc(OC)cc2)c2cncc(-c3cn(C4CS(O)(O)C4)c4cc(C)c(C#N)cc34)c2Cl)cc1 |
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| InChI | InChI=1S/C34H33ClN4O4S/c1-22-12-32-29(13-25(22)14-36)31(19-39(32)26-20-44(40,41)21-26)30-15-37-16-33(34(30)35)38(17-23-4-8-27(42-2)9-5-23)18-24-6-10-28(43-3)11-7-24/h4-13,15-16,19,26,40-41H,17-18,20-21H2,1-3H3 |
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| InChIKey | BUPNWVFQZGOEHM-UHFFFAOYSA-N |
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| XLogP | 8.07 |
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| TPSA | 103.77 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 629.18 |
| LogP ≤ 5 | 8.07 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-1-(1,1-dihydroxythietan-3-yl)-6-methylindole-5-carbonitrile?
The IUPAC name of 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-1-(1,1-dihydroxythietan-3-yl)-6-methylindole-5-carbonitrile (CID 137422778) is 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-1-(1,1-dihydroxythietan-3-yl)-6-methylindole-5-carbonitrile.
What is the SMILES notation for 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-1-(1,1-dihydroxythietan-3-yl)-6-methylindole-5-carbonitrile?
The canonical SMILES for 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-1-(1,1-dihydroxythietan-3-yl)-6-methylindole-5-carbonitrile is COc1ccc(CN(Cc2ccc(OC)cc2)c2cncc(-c3cn(C4CS(O)(O)C4)c4cc(C)c(C#N)cc34)c2Cl)cc1.
What is the InChIKey of 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-1-(1,1-dihydroxythietan-3-yl)-6-methylindole-5-carbonitrile?
The InChIKey is BUPNWVFQZGOEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClN4O4S/c1-22-12-32-29(13-25(22)14-36)31(19-39(32)26-20-44(40,41)21-26)30-15-37-16-33(34(30)35)38(17-23-4-8-27(42-2)9-5-23)18-24-6-10-28(43-3)11-7-24/h4-13,15-16,19,26,40-41H,17-18,20-21H2,1-3H3.
What are the key properties of 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-1-(1,1-dihydroxythietan-3-yl)-6-methylindole-5-carbonitrile?
3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-1-(1,1-dihydroxythietan-3-yl)-6-methylindole-5-carbonitrile has a molecular weight of 629.18 g/mol, XLogP of 8.07, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-1-(1,1-dihydroxythietan-3-yl)-6-methylindole-5-carbonitrile is sourced from PubChem (CID 137422778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).