(4-aminophenyl) 6-chloro-1-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C31H32ClN3O5 — CID 91116831

About (4-aminophenyl) 6-chloro-1-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-aminophenyl) 6-chloro-1-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 91116831) has the molecular formula C31H32ClN3O5 and a molecular weight of 562.07 g/mol. Its IUPAC name is (4-aminophenyl) 6-chloro-1-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-aminophenyl) 6-chloro-1-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 91116831
• Molecular Formula: C31H32ClN3O5
• Molecular Weight: 562.07 g/mol
• Exact Mass: 561.20
• IUPAC Name: (4-aminophenyl) 6-chloro-1-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CC1(C)OCC(CCOc2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(N)cc3)cc2)O1
• InChI: InChI=1S/C31H32ClN3O5/c1-31(2)38-18-24(40-31)14-16-37-22-8-3-19(4-9-22)29-28-25(26-17-20(32)5-12-27(26)34-28)13-15-35(29)30(36)39-23-10-6-21(33)7-11-23/h3-12,17,24,29,34H,13-16,18,33H2,1-2H3
• InChIKey: REDMCLKQDOQHQK-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 99.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.07
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl) 6-chloro-1-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-aminophenyl) 6-chloro-1-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 91116831) is (4-aminophenyl) 6-chloro-1-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for (4-aminophenyl) 6-chloro-1-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (4-aminophenyl) 6-chloro-1-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC1(C)OCC(CCOc2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(N)cc3)cc2)O1.

What is the InChIKey of (4-aminophenyl) 6-chloro-1-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is REDMCLKQDOQHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O5/c1-31(2)38-18-24(40-31)14-16-37-22-8-3-19(4-9-22)29-28-25(26-17-20(32)5-12-27(26)34-28)13-15-35(29)30(36)39-23-10-6-21(33)7-11-23/h3-12,17,24,29,34H,13-16,18,33H2,1-2H3.

What are the key properties of (4-aminophenyl) 6-chloro-1-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

(4-aminophenyl) 6-chloro-1-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 562.07 g/mol, XLogP of 6.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-aminophenyl) 6-chloro-1-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 91116831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).