About N-[4-[3-(1,3-benzothiazol-2-yl)-2-(4-pyrrolidin-1-yl-2-pyridinyl)indol-1-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
N-[4-[3-(1,3-benzothiazol-2-yl)-2-(4-pyrrolidin-1-yl-2-pyridinyl)indol-1-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline (PubChem CID 21301897) has the molecular formula C44H37N5S
and a molecular weight of 667.88 g/mol. Its IUPAC name is N-[4-[3-(1,3-benzothiazol-2-yl)-2-(4-pyrrolidin-1-yl-2-pyridinyl)indol-1-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline.
Molecular Properties
| Compound Name | N-[4-[3-(1,3-benzothiazol-2-yl)-2-(4-pyrrolidin-1-yl-2-pyridinyl)indol-1-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline |
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| PubChem CID | 21301897 |
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| Molecular Formula | C44H37N5S |
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| Molecular Weight | 667.88 g/mol |
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| Exact Mass | 667.28 |
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| IUPAC Name | N-[4-[3-(1,3-benzothiazol-2-yl)-2-(4-pyrrolidin-1-yl-2-pyridinyl)indol-1-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline |
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| SMILES | Cc1ccc(N(c2ccc(C)cc2)c2ccc(-n3c(-c4cc(N5CCCC5)ccn4)c(-c4nc5ccccc5s4)c4ccccc43)cc2)cc1 |
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| InChI | InChI=1S/C44H37N5S/c1-30-13-17-32(18-14-30)48(33-19-15-31(2)16-20-33)34-21-23-35(24-22-34)49-40-11-5-3-9-37(40)42(44-46-38-10-4-6-12-41(38)50-44)43(49)39-29-36(25-26-45-39)47-27-7-8-28-47/h3-6,9-26,29H,7-8,27-28H2,1-2H3 |
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| InChIKey | GDNMNVBJNCSVLM-UHFFFAOYSA-N |
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| XLogP | 11.66 |
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| TPSA | 37.19 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 667.88 |
| LogP ≤ 5 | 11.66 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[3-(1,3-benzothiazol-2-yl)-2-(4-pyrrolidin-1-yl-2-pyridinyl)indol-1-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?
The IUPAC name of N-[4-[3-(1,3-benzothiazol-2-yl)-2-(4-pyrrolidin-1-yl-2-pyridinyl)indol-1-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline (CID 21301897) is N-[4-[3-(1,3-benzothiazol-2-yl)-2-(4-pyrrolidin-1-yl-2-pyridinyl)indol-1-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline.
What is the SMILES notation for N-[4-[3-(1,3-benzothiazol-2-yl)-2-(4-pyrrolidin-1-yl-2-pyridinyl)indol-1-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?
The canonical SMILES for N-[4-[3-(1,3-benzothiazol-2-yl)-2-(4-pyrrolidin-1-yl-2-pyridinyl)indol-1-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-n3c(-c4cc(N5CCCC5)ccn4)c(-c4nc5ccccc5s4)c4ccccc43)cc2)cc1.
What is the InChIKey of N-[4-[3-(1,3-benzothiazol-2-yl)-2-(4-pyrrolidin-1-yl-2-pyridinyl)indol-1-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?
The InChIKey is GDNMNVBJNCSVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37N5S/c1-30-13-17-32(18-14-30)48(33-19-15-31(2)16-20-33)34-21-23-35(24-22-34)49-40-11-5-3-9-37(40)42(44-46-38-10-4-6-12-41(38)50-44)43(49)39-29-36(25-26-45-39)47-27-7-8-28-47/h3-6,9-26,29H,7-8,27-28H2,1-2H3.
What are the key properties of N-[4-[3-(1,3-benzothiazol-2-yl)-2-(4-pyrrolidin-1-yl-2-pyridinyl)indol-1-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?
N-[4-[3-(1,3-benzothiazol-2-yl)-2-(4-pyrrolidin-1-yl-2-pyridinyl)indol-1-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline has a molecular weight of 667.88 g/mol, XLogP of 11.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(1,3-benzothiazol-2-yl)-2-(4-pyrrolidin-1-yl-2-pyridinyl)indol-1-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline is sourced from PubChem (CID 21301897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).