[6-chloro-1-[4-methoxy-3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenoxy)methanol

C30H29Cl2N5O4 — CID 91010574

About [6-chloro-1-[4-methoxy-3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenoxy)methanol

[6-chloro-1-[4-methoxy-3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenoxy)methanol (PubChem CID 91010574) has the molecular formula C30H29Cl2N5O4 and a molecular weight of 594.50 g/mol. Its IUPAC name is [6-chloro-1-[4-methoxy-3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenoxy)methanol.

Molecular Properties

• Compound Name: [6-chloro-1-[4-methoxy-3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenoxy)methanol
• PubChem CID: 91010574
• Molecular Formula: C30H29Cl2N5O4
• Molecular Weight: 594.50 g/mol
• Exact Mass: 593.16
• IUPAC Name: [6-chloro-1-[4-methoxy-3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenoxy)methanol
• SMILES: COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(O)Oc2ccc(Cl)cc2)cc1OCCCn1cncn1
• InChI: InChI=1S/C30H29Cl2N5O4/c1-39-26-10-3-19(15-27(26)40-14-2-12-36-18-33-17-34-36)29-28-23(24-16-21(32)6-9-25(24)35-28)11-13-37(29)30(38)41-22-7-4-20(31)5-8-22/h3-10,15-18,29-30,35,38H,2,11-14H2,1H3
• InChIKey: PXPKFMZDIMJCOF-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 97.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.50
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-chloro-1-[4-methoxy-3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenoxy)methanol?

The IUPAC name of [6-chloro-1-[4-methoxy-3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenoxy)methanol (CID 91010574) is [6-chloro-1-[4-methoxy-3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenoxy)methanol.

What is the SMILES notation for [6-chloro-1-[4-methoxy-3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenoxy)methanol?

The canonical SMILES for [6-chloro-1-[4-methoxy-3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenoxy)methanol is COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(O)Oc2ccc(Cl)cc2)cc1OCCCn1cncn1.

What is the InChIKey of [6-chloro-1-[4-methoxy-3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenoxy)methanol?

The InChIKey is PXPKFMZDIMJCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2N5O4/c1-39-26-10-3-19(15-27(26)40-14-2-12-36-18-33-17-34-36)29-28-23(24-16-21(32)6-9-25(24)35-28)11-13-37(29)30(38)41-22-7-4-20(31)5-8-22/h3-10,15-18,29-30,35,38H,2,11-14H2,1H3.

What are the key properties of [6-chloro-1-[4-methoxy-3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenoxy)methanol?

[6-chloro-1-[4-methoxy-3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenoxy)methanol has a molecular weight of 594.50 g/mol, XLogP of 5.85, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-chloro-1-[4-methoxy-3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenoxy)methanol is sourced from PubChem (CID 91010574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).