[1-[4-[2-(3-amino-5-methylpyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenoxy)methanol

C30H29Cl2N5O3 — CID 123160329

About [1-[4-[2-(3-amino-5-methylpyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenoxy)methanol

[1-[4-[2-(3-amino-5-methylpyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenoxy)methanol (PubChem CID 123160329) has the molecular formula C30H29Cl2N5O3 and a molecular weight of 578.50 g/mol. Its IUPAC name is [1-[4-[2-(3-amino-5-methylpyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenoxy)methanol.

Molecular Properties

• Compound Name: [1-[4-[2-(3-amino-5-methylpyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenoxy)methanol
• PubChem CID: 123160329
• Molecular Formula: C30H29Cl2N5O3
• Molecular Weight: 578.50 g/mol
• Exact Mass: 577.16
• IUPAC Name: [1-[4-[2-(3-amino-5-methylpyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenoxy)methanol
• SMILES: Cc1cc(N)nn1CCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(O)Oc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C30H29Cl2N5O3/c1-18-16-27(33)35-37(18)14-15-39-22-7-2-19(3-8-22)29-28-24(25-17-21(32)6-11-26(25)34-28)12-13-36(29)30(38)40-23-9-4-20(31)5-10-23/h2-11,16-17,29-30,34,38H,12-15H2,1H3,(H2,33,35)
• InChIKey: UFBJSZCIDNWTPX-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 101.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.50
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 [1-[4-[2-(3-amino-5-methylpyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenoxy)methanol?

The IUPAC name of [1-[4-[2-(3-amino-5-methylpyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenoxy)methanol (CID 123160329) is [1-[4-[2-(3-amino-5-methylpyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenoxy)methanol.

What is the SMILES notation for [1-[4-[2-(3-amino-5-methylpyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenoxy)methanol?

The canonical SMILES for [1-[4-[2-(3-amino-5-methylpyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenoxy)methanol is Cc1cc(N)nn1CCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(O)Oc2ccc(Cl)cc2)cc1.

What is the InChIKey of [1-[4-[2-(3-amino-5-methylpyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenoxy)methanol?

The InChIKey is UFBJSZCIDNWTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2N5O3/c1-18-16-27(33)35-37(18)14-15-39-22-7-2-19(3-8-22)29-28-24(25-17-21(32)6-11-26(25)34-28)12-13-36(29)30(38)40-23-9-4-20(31)5-10-23/h2-11,16-17,29-30,34,38H,12-15H2,1H3,(H2,33,35).

What are the key properties of [1-[4-[2-(3-amino-5-methylpyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenoxy)methanol?

[1-[4-[2-(3-amino-5-methylpyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenoxy)methanol has a molecular weight of 578.50 g/mol, XLogP of 5.94, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[2-(3-amino-5-methylpyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenoxy)methanol is sourced from PubChem (CID 123160329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).