About (Z)-2-(3-chloro-4-hydroxyphenyl)-3-[6-[(2-naphthalen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
(Z)-2-(3-chloro-4-hydroxyphenyl)-3-[6-[(2-naphthalen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (PubChem CID 69377367) has the molecular formula C28H21ClN4O3
and a molecular weight of 496.95 g/mol. Its IUPAC name is (Z)-2-(3-chloro-4-hydroxyphenyl)-3-[6-[(2-naphthalen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.
Molecular Properties
| Compound Name | (Z)-2-(3-chloro-4-hydroxyphenyl)-3-[6-[(2-naphthalen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide |
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| PubChem CID | 69377367 |
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| Molecular Formula | C28H21ClN4O3 |
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| Molecular Weight | 496.95 g/mol |
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| Exact Mass | 496.13 |
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| IUPAC Name | (Z)-2-(3-chloro-4-hydroxyphenyl)-3-[6-[(2-naphthalen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide |
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| SMILES | NC(=O)/C(=C\c1c[nH]c2nc(NC(=O)Cc3ccc4ccccc4c3)ccc12)c1ccc(O)c(Cl)c1 |
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| InChI | InChI=1S/C28H21ClN4O3/c29-23-14-19(7-9-24(23)34)22(27(30)36)13-20-15-31-28-21(20)8-10-25(33-28)32-26(35)12-16-5-6-17-3-1-2-4-18(17)11-16/h1-11,13-15,34H,12H2,(H2,30,36)(H2,31,32,33,35)/b22-13- |
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| InChIKey | PEMNDTGNRIQDGG-XKZIYDEJSA-N |
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| XLogP | 5.28 |
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| TPSA | 121.10 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 496.95 |
| LogP ≤ 5 | 5.28 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze (Z)-2-(3-chloro-4-hydroxyphenyl)-3-[6-[(2-naphthalen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of (Z)-2-(3-chloro-4-hydroxyphenyl)-3-[6-[(2-naphthalen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The IUPAC name of (Z)-2-(3-chloro-4-hydroxyphenyl)-3-[6-[(2-naphthalen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (CID 69377367) is (Z)-2-(3-chloro-4-hydroxyphenyl)-3-[6-[(2-naphthalen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.
What is the SMILES notation for (Z)-2-(3-chloro-4-hydroxyphenyl)-3-[6-[(2-naphthalen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The canonical SMILES for (Z)-2-(3-chloro-4-hydroxyphenyl)-3-[6-[(2-naphthalen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is NC(=O)/C(=C\c1c[nH]c2nc(NC(=O)Cc3ccc4ccccc4c3)ccc12)c1ccc(O)c(Cl)c1.
What is the InChIKey of (Z)-2-(3-chloro-4-hydroxyphenyl)-3-[6-[(2-naphthalen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The InChIKey is PEMNDTGNRIQDGG-XKZIYDEJSA-N. The full InChI is InChI=1S/C28H21ClN4O3/c29-23-14-19(7-9-24(23)34)22(27(30)36)13-20-15-31-28-21(20)8-10-25(33-28)32-26(35)12-16-5-6-17-3-1-2-4-18(17)11-16/h1-11,13-15,34H,12H2,(H2,30,36)(H2,31,32,33,35)/b22-13-.
What are the key properties of (Z)-2-(3-chloro-4-hydroxyphenyl)-3-[6-[(2-naphthalen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
(Z)-2-(3-chloro-4-hydroxyphenyl)-3-[6-[(2-naphthalen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide has a molecular weight of 496.95 g/mol, XLogP of 5.28, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3-chloro-4-hydroxyphenyl)-3-[6-[(2-naphthalen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is sourced from PubChem (CID 69377367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).