About (3R)-3-amino-1-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-[4-(1H-indazol-5-yl)phenyl]butan-1-one
(3R)-3-amino-1-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-[4-(1H-indazol-5-yl)phenyl]butan-1-one (PubChem CID 46931766) has the molecular formula C34H38FN5O2
and a molecular weight of 567.71 g/mol. Its IUPAC name is (3R)-3-amino-1-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-[4-(1H-indazol-5-yl)phenyl]butan-1-one.
Molecular Properties
| Compound Name | (3R)-3-amino-1-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-[4-(1H-indazol-5-yl)phenyl]butan-1-one |
|---|
| PubChem CID | 46931766 |
|---|
| Molecular Formula | C34H38FN5O2 |
|---|
| Molecular Weight | 567.71 g/mol |
|---|
| Exact Mass | 567.30 |
|---|
| IUPAC Name | (3R)-3-amino-1-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-[4-(1H-indazol-5-yl)phenyl]butan-1-one |
|---|
| SMILES | COCCCn1c(C2CCCN(C(=O)C[C@H](N)Cc3ccc(-c4ccc5[nH]ncc5c4)cc3)C2)cc2c(F)cccc21 |
|---|
| InChI | InChI=1S/C34H38FN5O2/c1-42-16-4-15-40-32-7-2-6-30(35)29(32)20-33(40)26-5-3-14-39(22-26)34(41)19-28(36)17-23-8-10-24(11-9-23)25-12-13-31-27(18-25)21-37-38-31/h2,6-13,18,20-21,26,28H,3-5,14-17,19,22,36H2,1H3,(H,37,38)/t26?,28-/m1/s1 |
|---|
| InChIKey | FUCXJXRCAOHZNB-SVNIRARHSA-N |
|---|
| XLogP | 6.03 |
|---|
| TPSA | 89.17 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 567.71 |
| LogP ≤ 5 | 6.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze (3R)-3-amino-1-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-[4-(1H-indazol-5-yl)phenyl]butan-1-one 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 (3R)-3-amino-1-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-[4-(1H-indazol-5-yl)phenyl]butan-1-one?
The IUPAC name of (3R)-3-amino-1-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-[4-(1H-indazol-5-yl)phenyl]butan-1-one (CID 46931766) is (3R)-3-amino-1-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-[4-(1H-indazol-5-yl)phenyl]butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-[4-(1H-indazol-5-yl)phenyl]butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-[4-(1H-indazol-5-yl)phenyl]butan-1-one is COCCCn1c(C2CCCN(C(=O)C[C@H](N)Cc3ccc(-c4ccc5[nH]ncc5c4)cc3)C2)cc2c(F)cccc21.
What is the InChIKey of (3R)-3-amino-1-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-[4-(1H-indazol-5-yl)phenyl]butan-1-one?
The InChIKey is FUCXJXRCAOHZNB-SVNIRARHSA-N. The full InChI is InChI=1S/C34H38FN5O2/c1-42-16-4-15-40-32-7-2-6-30(35)29(32)20-33(40)26-5-3-14-39(22-26)34(41)19-28(36)17-23-8-10-24(11-9-23)25-12-13-31-27(18-25)21-37-38-31/h2,6-13,18,20-21,26,28H,3-5,14-17,19,22,36H2,1H3,(H,37,38)/t26?,28-/m1/s1.
What are the key properties of (3R)-3-amino-1-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-[4-(1H-indazol-5-yl)phenyl]butan-1-one?
(3R)-3-amino-1-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-[4-(1H-indazol-5-yl)phenyl]butan-1-one has a molecular weight of 567.71 g/mol, XLogP of 6.03, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-[4-(1H-indazol-5-yl)phenyl]butan-1-one is sourced from PubChem (CID 46931766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).