About 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-1-(1,1-dioxothiophen-3-yl)-6-methylindole-5-carbonitrile
3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-1-(1,1-dioxothiophen-3-yl)-6-methylindole-5-carbonitrile (PubChem CID 151678060) has the molecular formula C35H29ClN4O4S
and a molecular weight of 637.16 g/mol. Its IUPAC name is 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-1-(1,1-dioxothiophen-3-yl)-6-methylindole-5-carbonitrile.
Molecular Properties
| Compound Name | 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-1-(1,1-dioxothiophen-3-yl)-6-methylindole-5-carbonitrile |
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| PubChem CID | 151678060 |
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| Molecular Formula | C35H29ClN4O4S |
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| Molecular Weight | 637.16 g/mol |
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| Exact Mass | 636.16 |
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| IUPAC Name | 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-1-(1,1-dioxothiophen-3-yl)-6-methylindole-5-carbonitrile |
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| SMILES | COc1ccc(CN(Cc2ccc(OC)cc2)c2cncc(-c3cn(C4=CS(=O)(=O)C=C4)c4cc(C)c(C#N)cc34)c2Cl)cc1 |
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| InChI | InChI=1S/C35H29ClN4O4S/c1-23-14-33-30(15-26(23)16-37)32(21-40(33)27-12-13-45(41,42)22-27)31-17-38-18-34(35(31)36)39(19-24-4-8-28(43-2)9-5-24)20-25-6-10-29(44-3)11-7-25/h4-15,17-18,21-22H,19-20H2,1-3H3 |
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| InChIKey | QZYFKQUVZQUPMO-UHFFFAOYSA-N |
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| XLogP | 7.50 |
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| TPSA | 97.45 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 637.16 |
| LogP ≤ 5 | 7.50 |
| H-Bond Donors ≤ 5 | 0 |
| 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-dioxothiophen-3-yl)-6-methylindole-5-carbonitrile?
The IUPAC name of 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-1-(1,1-dioxothiophen-3-yl)-6-methylindole-5-carbonitrile (CID 151678060) is 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-1-(1,1-dioxothiophen-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-dioxothiophen-3-yl)-6-methylindole-5-carbonitrile?
The canonical SMILES for 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-1-(1,1-dioxothiophen-3-yl)-6-methylindole-5-carbonitrile is COc1ccc(CN(Cc2ccc(OC)cc2)c2cncc(-c3cn(C4=CS(=O)(=O)C=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-dioxothiophen-3-yl)-6-methylindole-5-carbonitrile?
The InChIKey is QZYFKQUVZQUPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29ClN4O4S/c1-23-14-33-30(15-26(23)16-37)32(21-40(33)27-12-13-45(41,42)22-27)31-17-38-18-34(35(31)36)39(19-24-4-8-28(43-2)9-5-24)20-25-6-10-29(44-3)11-7-25/h4-15,17-18,21-22H,19-20H2,1-3H3.
What are the key properties of 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-1-(1,1-dioxothiophen-3-yl)-6-methylindole-5-carbonitrile?
3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-1-(1,1-dioxothiophen-3-yl)-6-methylindole-5-carbonitrile has a molecular weight of 637.16 g/mol, XLogP of 7.50, 9 rotatable bonds, 0 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-dioxothiophen-3-yl)-6-methylindole-5-carbonitrile is sourced from PubChem (CID 151678060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).