About 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indole-5-carbonitrile
3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indole-5-carbonitrile (PubChem CID 137367920) has the molecular formula C37H32ClN5O4S
and a molecular weight of 678.21 g/mol. Its IUPAC name is 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indole-5-carbonitrile.
Molecular Properties
| Compound Name | 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indole-5-carbonitrile |
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| PubChem CID | 137367920 |
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| Molecular Formula | C37H32ClN5O4S |
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| Molecular Weight | 678.21 g/mol |
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| Exact Mass | 677.19 |
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| IUPAC Name | 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indole-5-carbonitrile |
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| SMILES | COc1ccc(CN(Cc2ccc(OC)cc2)c2cncc(-c3cn(-c4ccc(S(C)(=O)=O)cn4)c4cc(C)c(C#N)cc34)c2Cl)cc1 |
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| InChI | InChI=1S/C37H32ClN5O4S/c1-24-15-34-31(16-27(24)17-39)33(23-43(34)36-14-13-30(18-41-36)48(4,44)45)32-19-40-20-35(37(32)38)42(21-25-5-9-28(46-2)10-6-25)22-26-7-11-29(47-3)12-8-26/h5-16,18-20,23H,21-22H2,1-4H3 |
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| InChIKey | ZWOQZVXOFJXUIN-UHFFFAOYSA-N |
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| XLogP | 7.55 |
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| TPSA | 110.34 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 678.21 |
| LogP ≤ 5 | 7.55 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indole-5-carbonitrile?
The IUPAC name of 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indole-5-carbonitrile (CID 137367920) is 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indole-5-carbonitrile.
What is the SMILES notation for 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indole-5-carbonitrile?
The canonical SMILES for 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indole-5-carbonitrile is COc1ccc(CN(Cc2ccc(OC)cc2)c2cncc(-c3cn(-c4ccc(S(C)(=O)=O)cn4)c4cc(C)c(C#N)cc34)c2Cl)cc1.
What is the InChIKey of 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indole-5-carbonitrile?
The InChIKey is ZWOQZVXOFJXUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32ClN5O4S/c1-24-15-34-31(16-27(24)17-39)33(23-43(34)36-14-13-30(18-41-36)48(4,44)45)32-19-40-20-35(37(32)38)42(21-25-5-9-28(46-2)10-6-25)22-26-7-11-29(47-3)12-8-26/h5-16,18-20,23H,21-22H2,1-4H3.
What are the key properties of 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indole-5-carbonitrile?
3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indole-5-carbonitrile has a molecular weight of 678.21 g/mol, XLogP of 7.55, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indole-5-carbonitrile is sourced from PubChem (CID 137367920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).