ethyl 6-chloro-1-[3-[hydroxy-(2-morpholin-4-ylethylamino)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C27H33ClN4O4 — CID 59421546

About ethyl 6-chloro-1-[3-[hydroxy-(2-morpholin-4-ylethylamino)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

ethyl 6-chloro-1-[3-[hydroxy-(2-morpholin-4-ylethylamino)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 59421546) has the molecular formula C27H33ClN4O4 and a molecular weight of 513.04 g/mol. Its IUPAC name is ethyl 6-chloro-1-[3-[hydroxy-(2-morpholin-4-ylethylamino)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-chloro-1-[3-[hydroxy-(2-morpholin-4-ylethylamino)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 59421546
• Molecular Formula: C27H33ClN4O4
• Molecular Weight: 513.04 g/mol
• Exact Mass: 512.22
• IUPAC Name: ethyl 6-chloro-1-[3-[hydroxy-(2-morpholin-4-ylethylamino)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(C(O)NCCN2CCOCC2)c1
• InChI: InChI=1S/C27H33ClN4O4/c1-2-36-27(34)32-10-8-21-22-17-20(28)6-7-23(22)30-24(21)25(32)18-4-3-5-19(16-18)26(33)29-9-11-31-12-14-35-15-13-31/h3-7,16-17,25-26,29-30,33H,2,8-15H2,1H3
• InChIKey: MVKTXGPJKIWEMT-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 90.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.04
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-1-[3-[hydroxy-(2-morpholin-4-ylethylamino)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of ethyl 6-chloro-1-[3-[hydroxy-(2-morpholin-4-ylethylamino)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 59421546) is ethyl 6-chloro-1-[3-[hydroxy-(2-morpholin-4-ylethylamino)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for ethyl 6-chloro-1-[3-[hydroxy-(2-morpholin-4-ylethylamino)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for ethyl 6-chloro-1-[3-[hydroxy-(2-morpholin-4-ylethylamino)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(C(O)NCCN2CCOCC2)c1.

What is the InChIKey of ethyl 6-chloro-1-[3-[hydroxy-(2-morpholin-4-ylethylamino)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is MVKTXGPJKIWEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O4/c1-2-36-27(34)32-10-8-21-22-17-20(28)6-7-23(22)30-24(21)25(32)18-4-3-5-19(16-18)26(33)29-9-11-31-12-14-35-15-13-31/h3-7,16-17,25-26,29-30,33H,2,8-15H2,1H3.

What are the key properties of ethyl 6-chloro-1-[3-[hydroxy-(2-morpholin-4-ylethylamino)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

ethyl 6-chloro-1-[3-[hydroxy-(2-morpholin-4-ylethylamino)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 513.04 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-chloro-1-[3-[hydroxy-(2-morpholin-4-ylethylamino)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 59421546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).