(2R)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-(diethylamino)propan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-(diethylamino)propan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol

C142H159Cl5N26O11 — CID 159845995

About (2R)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-(diethylamino)propan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-(diethylamino)propan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol

(2R)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-(diethylamino)propan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-(diethylamino)propan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol (PubChem CID 159845995) has the molecular formula C142H159Cl5N26O11 and a molecular weight of 2583.27 g/mol. Its IUPAC name is (2R)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-(diethylamino)propan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-(diethylamino)propan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-(diethylamino)propan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-(diethylamino)propan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol
• PubChem CID: 159845995
• Molecular Formula: C142H159Cl5N26O11
• Molecular Weight: 2583.27 g/mol
• Exact Mass: 2579.11
• IUPAC Name: (2R)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-(diethylamino)propan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-(diethylamino)propan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol
• SMILES: CCN(CC)C[C@@H](O)COc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2c2ncccn2)cc1.CCN(CC)C[C@H](O)COc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2c2ncccn2)cc1.CN1CCN(C[C@H](O)COc2ccc([C@H]3c4[nH]c5ccc(Cl)cc5c4CCN3c3ncccn3)cc2)CC1.O[C@H](COc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2c2ncccn2)cc1)CN1CCCCC1.O[C@H](COc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2c2ncccn2)cc1)CN1CCOCC1
• InChI: InChI=1S/C29H33ClN6O2.C29H32ClN5O2.C28H30ClN5O3.2C28H32ClN5O2/c1-34-13-15-35(16-14-34)18-22(37)19-38-23-6-3-20(4-7-23)28-27-24(25-17-21(30)5-8-26(25)33-27)9-12-36(28)29-31-10-2-11-32-29;30-21-7-10-26-25(17-21)24-11-16-35(29-31-12-4-13-32-29)28(27(24)33-26)20-5-8-23(9-6-20)37-19-22(36)18-34-14-2-1-3-15-34;29-20-4-7-25-24(16-20)23-8-11-34(28-30-9-1-10-31-28)27(26(23)32-25)19-2-5-22(6-3-19)37-18-21(35)17-33-12-14-36-15-13-33;2*1-3-33(4-2)17-21(35)18-36-22-9-6-19(7-10-22)27-26-23(24-16-20(29)8-11-25(24)32-26)12-15-34(27)28-30-13-5-14-31-28/h2-8,10-11,17,22,28,33,37H,9,12-16,18-19H2,1H3;4-10,12-13,17,22,28,33,36H,1-3,11,14-16,18-19H2;1-7,9-10,16,21,27,32,35H,8,11-15,17-18H2;2*5-11,13-14,16,21,27,32,35H,3-4,12,15,17-18H2,1-2H3/t2*22-,28-;21-,27-;21-,27+;21-,27-/m00010/s1
• InChIKey: NPHQSWFAPPHKEV-LQBQHSTGSA-N
• XLogP: 22.26
• TPSA: 400.02 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 32
• Rotatable Bonds: 39
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2583.27
LogP ≤ 5	22.26
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-(diethylamino)propan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-(diethylamino)propan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol?

The IUPAC name of (2R)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-(diethylamino)propan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-(diethylamino)propan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol (CID 159845995) is (2R)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-(diethylamino)propan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-(diethylamino)propan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol.

What is the SMILES notation for (2R)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-(diethylamino)propan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-(diethylamino)propan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol?

The canonical SMILES for (2R)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-(diethylamino)propan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-(diethylamino)propan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol is CCN(CC)C[C@@H](O)COc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2c2ncccn2)cc1.CCN(CC)C[C@H](O)COc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2c2ncccn2)cc1.CN1CCN(C[C@H](O)COc2ccc([C@H]3c4[nH]c5ccc(Cl)cc5c4CCN3c3ncccn3)cc2)CC1.O[C@H](COc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2c2ncccn2)cc1)CN1CCCCC1.O[C@H](COc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2c2ncccn2)cc1)CN1CCOCC1.

What is the InChIKey of (2R)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-(diethylamino)propan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-(diethylamino)propan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol?

The InChIKey is NPHQSWFAPPHKEV-LQBQHSTGSA-N. The full InChI is InChI=1S/C29H33ClN6O2.C29H32ClN5O2.C28H30ClN5O3.2C28H32ClN5O2/c1-34-13-15-35(16-14-34)18-22(37)19-38-23-6-3-20(4-7-23)28-27-24(25-17-21(30)5-8-26(25)33-27)9-12-36(28)29-31-10-2-11-32-29;30-21-7-10-26-25(17-21)24-11-16-35(29-31-12-4-13-32-29)28(27(24)33-26)20-5-8-23(9-6-20)37-19-22(36)18-34-14-2-1-3-15-34;29-20-4-7-25-24(16-20)23-8-11-34(28-30-9-1-10-31-28)27(26(23)32-25)19-2-5-22(6-3-19)37-18-21(35)17-33-12-14-36-15-13-33;2*1-3-33(4-2)17-21(35)18-36-22-9-6-19(7-10-22)27-26-23(24-16-20(29)8-11-25(24)32-26)12-15-34(27)28-30-13-5-14-31-28/h2-8,10-11,17,22,28,33,37H,9,12-16,18-19H2,1H3;4-10,12-13,17,22,28,33,36H,1-3,11,14-16,18-19H2;1-7,9-10,16,21,27,32,35H,8,11-15,17-18H2;2*5-11,13-14,16,21,27,32,35H,3-4,12,15,17-18H2,1-2H3/t2*22-,28-;21-,27-;21-,27+;21-,27-/m00010/s1.

What are the key properties of (2R)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-(diethylamino)propan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-(diethylamino)propan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol?

(2R)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-(diethylamino)propan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-(diethylamino)propan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol has a molecular weight of 2583.27 g/mol, XLogP of 22.26, 39 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-(diethylamino)propan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-(diethylamino)propan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol;(2S)-1-[4-[(1S)-6-chloro-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol is sourced from PubChem (CID 159845995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).