N-[2-(diethylamino)ethyl]-5-[(Z)-[5-fluoro-1-[5-methyl-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]-2-oxoindol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
C36H37FN6O3 — CID 155214995
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[2-(diethylamino)ethyl]-5-[(Z)-[5-fluoro-1-[5-methyl-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]-2-oxoindol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)N(c3cc(C)[nH]c3/C=C3\C(=O)Nc4ccccc43)c3ccc(F)cc32)c1C
InChIInChI=1S/C36H37FN6O3/c1-6-42(7-2)15-14-38-35(45)33-21(4)29(40-22(33)5)19-27-25-17-23(37)12-13-31(25)43(36(27)46)32-16-20(3)39-30(32)18-26-24-10-8-9-11-28(24)41-34(26)44/h8-13,16-19,39-40H,6-7,14-15H2,1-5H3,(H,38,45)(H,41,44)/b26-18-,27-19-
InChIKeyTUOADKQTIFQZQE-WCOOBMQKSA-N
MW620.73 g/mol
LogP6.19
Rot. Bonds9
About N-[2-(diethylamino)ethyl]-5-[(Z)-[5-fluoro-1-[5-methyl-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]-2-oxoindol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
N-[2-(diethylamino)ethyl]-5-[(Z)-[5-fluoro-1-[5-methyl-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]-2-oxoindol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 155214995) has the molecular formula C36H37FN6O3 and a molecular weight of 620.73 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-5-[(Z)-[5-fluoro-1-[5-methyl-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]-2-oxoindol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.
Molecular Properties
| Compound Name | N-[2-(diethylamino)ethyl]-5-[(Z)-[5-fluoro-1-[5-methyl-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]-2-oxoindol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide |
|---|---|
| PubChem CID | 155214995 |
| Molecular Formula | C36H37FN6O3 |
| Molecular Weight | 620.73 g/mol |
| Exact Mass | 620.29 |
| IUPAC Name | N-[2-(diethylamino)ethyl]-5-[(Z)-[5-fluoro-1-[5-methyl-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]-2-oxoindol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide |
| SMILES | CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)N(c3cc(C)[nH]c3/C=C3\C(=O)Nc4ccccc43)c3ccc(F)cc32)c1C |
| InChI | InChI=1S/C36H37FN6O3/c1-6-42(7-2)15-14-38-35(45)33-21(4)29(40-22(33)5)19-27-25-17-23(37)12-13-31(25)43(36(27)46)32-16-20(3)39-30(32)18-26-24-10-8-9-11-28(24)41-34(26)44/h8-13,16-19,39-40H,6-7,14-15H2,1-5H3,(H,38,45)(H,41,44)/b26-18-,27-19- |
| InChIKey | TUOADKQTIFQZQE-WCOOBMQKSA-N |
| XLogP | 6.19 |
| TPSA | 113.33 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 4 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 46 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 620.73 |
| LogP ≤ 5 | 6.19 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of N-[2-(diethylamino)ethyl]-5-[(Z)-[5-fluoro-1-[5-methyl-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]-2-oxoindol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-5-[(Z)-[5-fluoro-1-[5-methyl-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]-2-oxoindol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 155214995) is N-[2-(diethylamino)ethyl]-5-[(Z)-[5-fluoro-1-[5-methyl-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]-2-oxoindol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-5-[(Z)-[5-fluoro-1-[5-methyl-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]-2-oxoindol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-5-[(Z)-[5-fluoro-1-[5-methyl-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]-2-oxoindol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)N(c3cc(C)[nH]c3/C=C3\C(=O)Nc4ccccc43)c3ccc(F)cc32)c1C.
What is the InChIKey of N-[2-(diethylamino)ethyl]-5-[(Z)-[5-fluoro-1-[5-methyl-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]-2-oxoindol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The InChIKey is TUOADKQTIFQZQE-WCOOBMQKSA-N. The full InChI is InChI=1S/C36H37FN6O3/c1-6-42(7-2)15-14-38-35(45)33-21(4)29(40-22(33)5)19-27-25-17-23(37)12-13-31(25)43(36(27)46)32-16-20(3)39-30(32)18-26-24-10-8-9-11-28(24)41-34(26)44/h8-13,16-19,39-40H,6-7,14-15H2,1-5H3,(H,38,45)(H,41,44)/b26-18-,27-19-.
What are the key properties of N-[2-(diethylamino)ethyl]-5-[(Z)-[5-fluoro-1-[5-methyl-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]-2-oxoindol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
N-[2-(diethylamino)ethyl]-5-[(Z)-[5-fluoro-1-[5-methyl-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]-2-oxoindol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 620.73 g/mol, XLogP of 6.19, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-5-[(Z)-[5-fluoro-1-[5-methyl-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]-2-oxoindol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 155214995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155214995 — identifiers, structure, computed properties (public domain)
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