About N-[1-[6-(dimethylamino)-3-pyridinyl]piperidin-4-yl]-1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-amine
N-[1-[6-(dimethylamino)-3-pyridinyl]piperidin-4-yl]-1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-amine (PubChem CID 130353088) has the molecular formula C33H40N6O3S
and a molecular weight of 600.79 g/mol. Its IUPAC name is N-[1-[6-(dimethylamino)-3-pyridinyl]piperidin-4-yl]-1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-amine.
Molecular Properties
| Compound Name | N-[1-[6-(dimethylamino)-3-pyridinyl]piperidin-4-yl]-1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-amine |
|---|
| PubChem CID | 130353088 |
|---|
| Molecular Formula | C33H40N6O3S |
|---|
| Molecular Weight | 600.79 g/mol |
|---|
| Exact Mass | 600.29 |
|---|
| IUPAC Name | N-[1-[6-(dimethylamino)-3-pyridinyl]piperidin-4-yl]-1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-amine |
|---|
| SMILES | CCn1c(C#CCNc2ccc(S(C)(=O)=O)cc2OC)cc2c(NC3CCN(c4ccc(N(C)C)nc4)CC3)cccc21 |
|---|
| InChI | InChI=1S/C33H40N6O3S/c1-6-39-25(9-8-18-34-30-14-13-27(43(5,40)41)22-32(30)42-4)21-28-29(10-7-11-31(28)39)36-24-16-19-38(20-17-24)26-12-15-33(35-23-26)37(2)3/h7,10-15,21-24,34,36H,6,16-20H2,1-5H3 |
|---|
| InChIKey | WUUDFEJUBVAFKX-UHFFFAOYSA-N |
|---|
| XLogP | 5.08 |
|---|
| TPSA | 91.73 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 43 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 600.79 |
| LogP ≤ 5 | 5.08 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze N-[1-[6-(dimethylamino)-3-pyridinyl]piperidin-4-yl]-1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-amine with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of N-[1-[6-(dimethylamino)-3-pyridinyl]piperidin-4-yl]-1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-amine?
The IUPAC name of N-[1-[6-(dimethylamino)-3-pyridinyl]piperidin-4-yl]-1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-amine (CID 130353088) is N-[1-[6-(dimethylamino)-3-pyridinyl]piperidin-4-yl]-1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-amine.
What is the SMILES notation for N-[1-[6-(dimethylamino)-3-pyridinyl]piperidin-4-yl]-1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-amine?
The canonical SMILES for N-[1-[6-(dimethylamino)-3-pyridinyl]piperidin-4-yl]-1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-amine is CCn1c(C#CCNc2ccc(S(C)(=O)=O)cc2OC)cc2c(NC3CCN(c4ccc(N(C)C)nc4)CC3)cccc21.
What is the InChIKey of N-[1-[6-(dimethylamino)-3-pyridinyl]piperidin-4-yl]-1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-amine?
The InChIKey is WUUDFEJUBVAFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O3S/c1-6-39-25(9-8-18-34-30-14-13-27(43(5,40)41)22-32(30)42-4)21-28-29(10-7-11-31(28)39)36-24-16-19-38(20-17-24)26-12-15-33(35-23-26)37(2)3/h7,10-15,21-24,34,36H,6,16-20H2,1-5H3.
What are the key properties of N-[1-[6-(dimethylamino)-3-pyridinyl]piperidin-4-yl]-1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-amine?
N-[1-[6-(dimethylamino)-3-pyridinyl]piperidin-4-yl]-1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-amine has a molecular weight of 600.79 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-(dimethylamino)-3-pyridinyl]piperidin-4-yl]-1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-amine is sourced from PubChem (CID 130353088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).