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

C26H25ClN2O5S — CID 88993873

IUPAC(4-methoxyphenyl) 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
SMILESCOc1ccc(OC(=O)N2CCc3c([nH]c4c3=CC(Cl)CC=4)C2c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C26H25ClN2O5S/c1-33-18-6-8-19(9-7-18)34-26(30)29-14-13-21-22-15-17(27)5-12-23(22)28-24(21)25(29)16-3-10-20(11-4-16)35(2,31)32/h3-4,6-12,15,17,25,28H,5,13-14H2,1-2H3
InChIKeyQPZFOIGIYGTJBT-UHFFFAOYSA-N
MW513.02 g/mol
LogP3.15
Rot. Bonds4

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

(4-methoxyphenyl) 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 88993873) has the molecular formula C26H25ClN2O5S and a molecular weight of 513.02 g/mol. Its IUPAC name is (4-methoxyphenyl) 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl) 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID88993873
Molecular FormulaC26H25ClN2O5S
Molecular Weight513.02 g/mol
Exact Mass512.12
IUPAC Name(4-methoxyphenyl) 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
SMILESCOc1ccc(OC(=O)N2CCc3c([nH]c4c3=CC(Cl)CC=4)C2c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C26H25ClN2O5S/c1-33-18-6-8-19(9-7-18)34-26(30)29-14-13-21-22-15-17(27)5-12-23(22)28-24(21)25(29)16-3-10-20(11-4-16)35(2,31)32/h3-4,6-12,15,17,25,28H,5,13-14H2,1-2H3
InChIKeyQPZFOIGIYGTJBT-UHFFFAOYSA-N
XLogP3.15
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.02
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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) 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of (4-methoxyphenyl) 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate (CID 88993873) is (4-methoxyphenyl) 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl) 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl) 6-chloro-1-(4-methylsulfonylphenyl)-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(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of (4-methoxyphenyl) 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is QPZFOIGIYGTJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O5S/c1-33-18-6-8-19(9-7-18)34-26(30)29-14-13-21-22-15-17(27)5-12-23(22)28-24(21)25(29)16-3-10-20(11-4-16)35(2,31)32/h3-4,6-12,15,17,25,28H,5,13-14H2,1-2H3.
What are the key properties of (4-methoxyphenyl) 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
(4-methoxyphenyl) 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 513.02 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 6-chloro-1-(4-methylsulfonylphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 88993873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).