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

C26H25ClN2O4 — CID 70649420

IUPAC(4-methoxyphenyl) 7-chloro-1-(4-methoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
SMILESCOc1ccc(OC(=O)N2CCc3c([nH]c4c3=CCC(Cl)C=4)C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H25ClN2O4/c1-31-18-6-3-16(4-7-18)25-24-22(21-12-5-17(27)15-23(21)28-24)13-14-29(25)26(30)33-20-10-8-19(32-2)9-11-20/h3-4,6-12,15,17,25,28H,5,13-14H2,1-2H3
InChIKeyFKLATJHMFVHIIZ-UHFFFAOYSA-N
MW464.95 g/mol
LogP3.75
Rot. Bonds4

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

(4-methoxyphenyl) 7-chloro-1-(4-methoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 70649420) has the molecular formula C26H25ClN2O4 and a molecular weight of 464.95 g/mol. Its IUPAC name is (4-methoxyphenyl) 7-chloro-1-(4-methoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl) 7-chloro-1-(4-methoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID70649420
Molecular FormulaC26H25ClN2O4
Molecular Weight464.95 g/mol
Exact Mass464.15
IUPAC Name(4-methoxyphenyl) 7-chloro-1-(4-methoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
SMILESCOc1ccc(OC(=O)N2CCc3c([nH]c4c3=CCC(Cl)C=4)C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H25ClN2O4/c1-31-18-6-3-16(4-7-18)25-24-22(21-12-5-17(27)15-23(21)28-24)13-14-29(25)26(30)33-20-10-8-19(32-2)9-11-20/h3-4,6-12,15,17,25,28H,5,13-14H2,1-2H3
InChIKeyFKLATJHMFVHIIZ-UHFFFAOYSA-N
XLogP3.75
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 7-chloro-1-(4-methoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of (4-methoxyphenyl) 7-chloro-1-(4-methoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate (CID 70649420) is (4-methoxyphenyl) 7-chloro-1-(4-methoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl) 7-chloro-1-(4-methoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl) 7-chloro-1-(4-methoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate is COc1ccc(OC(=O)N2CCc3c([nH]c4c3=CCC(Cl)C=4)C2c2ccc(OC)cc2)cc1.
What is the InChIKey of (4-methoxyphenyl) 7-chloro-1-(4-methoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is FKLATJHMFVHIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O4/c1-31-18-6-3-16(4-7-18)25-24-22(21-12-5-17(27)15-23(21)28-24)13-14-29(25)26(30)33-20-10-8-19(32-2)9-11-20/h3-4,6-12,15,17,25,28H,5,13-14H2,1-2H3.
What are the key properties of (4-methoxyphenyl) 7-chloro-1-(4-methoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
(4-methoxyphenyl) 7-chloro-1-(4-methoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 464.95 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 7-chloro-1-(4-methoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 70649420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).