(4-methoxyphenyl) 1-[4-(aminomethoxy)phenyl]-6-chloro-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate

C26H26ClN3O4 — CID 70649444

IUPAC(4-methoxyphenyl) 1-[4-(aminomethoxy)phenyl]-6-chloro-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
SMILESCOc1ccc(OC(=O)N2CCc3c([nH]c4c3=CC(Cl)CC=4)C2c2ccc(OCN)cc2)cc1
InChIInChI=1S/C26H26ClN3O4/c1-32-18-7-9-20(10-8-18)34-26(31)30-13-12-21-22-14-17(27)4-11-23(22)29-24(21)25(30)16-2-5-19(6-3-16)33-15-28/h2-3,5-11,14,17,25,29H,4,12-13,15,28H2,1H3
InChIKeyBKIMWYSXRYSWIJ-UHFFFAOYSA-N
MW479.96 g/mol
LogP3.04
Rot. Bonds5

About (4-methoxyphenyl) 1-[4-(aminomethoxy)phenyl]-6-chloro-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate

(4-methoxyphenyl) 1-[4-(aminomethoxy)phenyl]-6-chloro-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 70649444) has the molecular formula C26H26ClN3O4 and a molecular weight of 479.96 g/mol. Its IUPAC name is (4-methoxyphenyl) 1-[4-(aminomethoxy)phenyl]-6-chloro-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl) 1-[4-(aminomethoxy)phenyl]-6-chloro-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID70649444
Molecular FormulaC26H26ClN3O4
Molecular Weight479.96 g/mol
Exact Mass479.16
IUPAC Name(4-methoxyphenyl) 1-[4-(aminomethoxy)phenyl]-6-chloro-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
SMILESCOc1ccc(OC(=O)N2CCc3c([nH]c4c3=CC(Cl)CC=4)C2c2ccc(OCN)cc2)cc1
InChIInChI=1S/C26H26ClN3O4/c1-32-18-7-9-20(10-8-18)34-26(31)30-13-12-21-22-14-17(27)4-11-23(22)29-24(21)25(30)16-2-5-19(6-3-16)33-15-28/h2-3,5-11,14,17,25,29H,4,12-13,15,28H2,1H3
InChIKeyBKIMWYSXRYSWIJ-UHFFFAOYSA-N
XLogP3.04
TPSA89.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.96
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (4-methoxyphenyl) 1-[4-(aminomethoxy)phenyl]-6-chloro-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 1-[4-(aminomethoxy)phenyl]-6-chloro-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of (4-methoxyphenyl) 1-[4-(aminomethoxy)phenyl]-6-chloro-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate (CID 70649444) is (4-methoxyphenyl) 1-[4-(aminomethoxy)phenyl]-6-chloro-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl) 1-[4-(aminomethoxy)phenyl]-6-chloro-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl) 1-[4-(aminomethoxy)phenyl]-6-chloro-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate is COc1ccc(OC(=O)N2CCc3c([nH]c4c3=CC(Cl)CC=4)C2c2ccc(OCN)cc2)cc1.
What is the InChIKey of (4-methoxyphenyl) 1-[4-(aminomethoxy)phenyl]-6-chloro-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is BKIMWYSXRYSWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O4/c1-32-18-7-9-20(10-8-18)34-26(31)30-13-12-21-22-14-17(27)4-11-23(22)29-24(21)25(30)16-2-5-19(6-3-16)33-15-28/h2-3,5-11,14,17,25,29H,4,12-13,15,28H2,1H3.
What are the key properties of (4-methoxyphenyl) 1-[4-(aminomethoxy)phenyl]-6-chloro-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
(4-methoxyphenyl) 1-[4-(aminomethoxy)phenyl]-6-chloro-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 479.96 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 1-[4-(aminomethoxy)phenyl]-6-chloro-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 70649444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).