(E)-N-[2-chloro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-(dimethylamino)prop-2-enamide;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;(E)-3-(dimethylamino)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;(E)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide
C106H98Cl2N20O6 — CID 158909637
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(E)-N-[2-chloro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-(dimethylamino)prop-2-enamide;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;(E)-3-(dimethylamino)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;(E)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cnc3[nH]cc(C)c3c2)c1.C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(Cl)c3c2)c1.C=CC(=O)Nc1cccc(-c2cnc3[nH]ccc3c2)c1.CC/C=C/C(=O)Nc1cccc(-c2cnc3[nH]cc(C)c3c2)c1.Cc1c[nH]c2ncc(-c3ccc(Cl)c(NC(=O)/C=C/N(C)C)c3)cc12.Cc1c[nH]c2ncc(-c3cccc(NC(=O)/C=C/N(C)C)c3)cc12
InChIInChI=1S/C19H19ClN4O.C19H20N4O.C19H19N3O.C17H15N3O.C16H12ClN3O.C16H13N3O/c1-12-10-21-19-15(12)8-14(11-22-19)13-4-5-16(20)17(9-13)23-18(25)6-7-24(2)3;1-13-11-20-19-17(13)10-15(12-21-19)14-5-4-6-16(9-14)22-18(24)7-8-23(2)3;1-3-4-8-18(23)22-16-7-5-6-14(9-16)15-10-17-13(2)11-20-19(17)21-12-15;1-3-16(21)20-14-6-4-5-12(7-14)13-8-15-11(2)9-18-17(15)19-10-13;1-2-15(21)20-12-5-3-4-10(6-12)11-7-13-14(17)9-19-16(13)18-8-11;1-2-15(20)19-14-5-3-4-11(9-14)13-8-12-6-7-17-16(12)18-10-13/h4-11H,1-3H3,(H,21,22)(H,23,25);4-12H,1-3H3,(H,20,21)(H,22,24);4-12H,3H2,1-2H3,(H,20,21)(H,22,23);3-10H,1H2,2H3,(H,18,19)(H,20,21);2-9H,1H2,(H,18,19)(H,20,21);2-10H,1H2,(H,17,18)(H,19,20)/b7-6+;8-7+;8-4+;;;
InChIKeyJGMCATJDNRBBBH-HGJKFASASA-N
MW1818.99 g/mol
LogP23.23
Rot. Bonds21
About (E)-N-[2-chloro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-(dimethylamino)prop-2-enamide;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;(E)-3-(dimethylamino)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;(E)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide
(E)-N-[2-chloro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-(dimethylamino)prop-2-enamide;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;(E)-3-(dimethylamino)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;(E)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide (PubChem CID 158909637) has the molecular formula C106H98Cl2N20O6 and a molecular weight of 1818.99 g/mol. Its IUPAC name is (E)-N-[2-chloro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-(dimethylamino)prop-2-enamide;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;(E)-3-(dimethylamino)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;(E)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | (E)-N-[2-chloro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-(dimethylamino)prop-2-enamide;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;(E)-3-(dimethylamino)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;(E)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide |
|---|---|
| PubChem CID | 158909637 |
| Molecular Formula | C106H98Cl2N20O6 |
| Molecular Weight | 1818.99 g/mol |
| Exact Mass | 1816.74 |
| IUPAC Name | (E)-N-[2-chloro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-(dimethylamino)prop-2-enamide;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;(E)-3-(dimethylamino)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;(E)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide |
| SMILES | C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(C)c3c2)c1.C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(Cl)c3c2)c1.C=CC(=O)Nc1cccc(-c2cnc3[nH]ccc3c2)c1.CC/C=C/C(=O)Nc1cccc(-c2cnc3[nH]cc(C)c3c2)c1.Cc1c[nH]c2ncc(-c3ccc(Cl)c(NC(=O)/C=C/N(C)C)c3)cc12.Cc1c[nH]c2ncc(-c3cccc(NC(=O)/C=C/N(C)C)c3)cc12 |
| InChI | InChI=1S/C19H19ClN4O.C19H20N4O.C19H19N3O.C17H15N3O.C16H12ClN3O.C16H13N3O/c1-12-10-21-19-15(12)8-14(11-22-19)13-4-5-16(20)17(9-13)23-18(25)6-7-24(2)3;1-13-11-20-19-17(13)10-15(12-21-19)14-5-4-6-16(9-14)22-18(24)7-8-23(2)3;1-3-4-8-18(23)22-16-7-5-6-14(9-16)15-10-17-13(2)11-20-19(17)21-12-15;1-3-16(21)20-14-6-4-5-12(7-14)13-8-15-11(2)9-18-17(15)19-10-13;1-2-15(21)20-12-5-3-4-10(6-12)11-7-13-14(17)9-19-16(13)18-8-11;1-2-15(20)19-14-5-3-4-11(9-14)13-8-12-6-7-17-16(12)18-10-13/h4-11H,1-3H3,(H,21,22)(H,23,25);4-12H,1-3H3,(H,20,21)(H,22,24);4-12H,3H2,1-2H3,(H,20,21)(H,22,23);3-10H,1H2,2H3,(H,18,19)(H,20,21);2-9H,1H2,(H,18,19)(H,20,21);2-10H,1H2,(H,17,18)(H,19,20)/b7-6+;8-7+;8-4+;;; |
| InChIKey | JGMCATJDNRBBBH-HGJKFASASA-N |
| XLogP | 23.23 |
| TPSA | 353.16 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 134 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1818.99 |
| LogP ≤ 5 | 23.23 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (E)-N-[2-chloro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-(dimethylamino)prop-2-enamide;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;(E)-3-(dimethylamino)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;(E)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-chloro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-(dimethylamino)prop-2-enamide;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;(E)-3-(dimethylamino)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;(E)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide (CID 158909637) is (E)-N-[2-chloro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-(dimethylamino)prop-2-enamide;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;(E)-3-(dimethylamino)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;(E)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-chloro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-(dimethylamino)prop-2-enamide;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;(E)-3-(dimethylamino)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;(E)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-chloro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-(dimethylamino)prop-2-enamide;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;(E)-3-(dimethylamino)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;(E)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(C)c3c2)c1.C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(Cl)c3c2)c1.C=CC(=O)Nc1cccc(-c2cnc3[nH]ccc3c2)c1.CC/C=C/C(=O)Nc1cccc(-c2cnc3[nH]cc(C)c3c2)c1.Cc1c[nH]c2ncc(-c3ccc(Cl)c(NC(=O)/C=C/N(C)C)c3)cc12.Cc1c[nH]c2ncc(-c3cccc(NC(=O)/C=C/N(C)C)c3)cc12.
What is the InChIKey of (E)-N-[2-chloro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-(dimethylamino)prop-2-enamide;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;(E)-3-(dimethylamino)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;(E)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide?
The InChIKey is JGMCATJDNRBBBH-HGJKFASASA-N. The full InChI is InChI=1S/C19H19ClN4O.C19H20N4O.C19H19N3O.C17H15N3O.C16H12ClN3O.C16H13N3O/c1-12-10-21-19-15(12)8-14(11-22-19)13-4-5-16(20)17(9-13)23-18(25)6-7-24(2)3;1-13-11-20-19-17(13)10-15(12-21-19)14-5-4-6-16(9-14)22-18(24)7-8-23(2)3;1-3-4-8-18(23)22-16-7-5-6-14(9-16)15-10-17-13(2)11-20-19(17)21-12-15;1-3-16(21)20-14-6-4-5-12(7-14)13-8-15-11(2)9-18-17(15)19-10-13;1-2-15(21)20-12-5-3-4-10(6-12)11-7-13-14(17)9-19-16(13)18-8-11;1-2-15(20)19-14-5-3-4-11(9-14)13-8-12-6-7-17-16(12)18-10-13/h4-11H,1-3H3,(H,21,22)(H,23,25);4-12H,1-3H3,(H,20,21)(H,22,24);4-12H,3H2,1-2H3,(H,20,21)(H,22,23);3-10H,1H2,2H3,(H,18,19)(H,20,21);2-9H,1H2,(H,18,19)(H,20,21);2-10H,1H2,(H,17,18)(H,19,20)/b7-6+;8-7+;8-4+;;;.
What are the key properties of (E)-N-[2-chloro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-(dimethylamino)prop-2-enamide;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;(E)-3-(dimethylamino)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;(E)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide?
(E)-N-[2-chloro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-(dimethylamino)prop-2-enamide;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;(E)-3-(dimethylamino)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;(E)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide has a molecular weight of 1818.99 g/mol, XLogP of 23.23, 21 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-chloro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-(dimethylamino)prop-2-enamide;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;(E)-3-(dimethylamino)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;(E)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide;N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 158909637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158909637 — identifiers, structure, computed properties (public domain)
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