About [3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone (PubChem CID 59699779) has the molecular formula C31H35N5O2
and a molecular weight of 509.65 g/mol. Its IUPAC name is [3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone |
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| PubChem CID | 59699779 |
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| Molecular Formula | C31H35N5O2 |
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| Molecular Weight | 509.65 g/mol |
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| Exact Mass | 509.28 |
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| IUPAC Name | [3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone |
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| SMILES | COc1ccccc1-c1c[nH]c2ncc(-c3cccc(C(=O)N4CCN(CCN5CCCC5)CC4)c3)cc12 |
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| InChI | InChI=1S/C31H35N5O2/c1-38-29-10-3-2-9-26(29)28-22-33-30-27(28)20-25(21-32-30)23-7-6-8-24(19-23)31(37)36-17-15-35(16-18-36)14-13-34-11-4-5-12-34/h2-3,6-10,19-22H,4-5,11-18H2,1H3,(H,32,33) |
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| InChIKey | KUQJXMQBXCLGSX-UHFFFAOYSA-N |
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| XLogP | 4.76 |
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| TPSA | 64.70 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 509.65 |
| LogP ≤ 5 | 4.76 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze [3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The IUPAC name of [3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone (CID 59699779) is [3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone is COc1ccccc1-c1c[nH]c2ncc(-c3cccc(C(=O)N4CCN(CCN5CCCC5)CC4)c3)cc12.
What is the InChIKey of [3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The InChIKey is KUQJXMQBXCLGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O2/c1-38-29-10-3-2-9-26(29)28-22-33-30-27(28)20-25(21-32-30)23-7-6-8-24(19-23)31(37)36-17-15-35(16-18-36)14-13-34-11-4-5-12-34/h2-3,6-10,19-22H,4-5,11-18H2,1H3,(H,32,33).
What are the key properties of [3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone has a molecular weight of 509.65 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 59699779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).