5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole

C29H30FN5O4S — CID 121422497

IUPAC5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole
SMILES[2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3c(OC)cc(S(C)(=O)=O)cc3n([C@H](c3ccc(F)cc3)C3CCOCC3)c2c1
InChIInChI=1S/C29H30FN5O4S/c1-17-28(34(2)33-32-17)20-13-24-27(31-16-20)26-23(14-22(40(4,36)37)15-25(26)38-3)35(24)29(19-9-11-39-12-10-19)18-5-7-21(30)8-6-18/h5-8,13-16,19,29H,9-12H2,1-4H3/t29-/m1/s1/i1D3
InChIKeyRVQNWVCJGPVMNP-GNUZTRDVSA-N
MW566.67 g/mol
LogP4.86
Rot. Bonds7

About 5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole

5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole (PubChem CID 121422497) has the molecular formula C29H30FN5O4S and a molecular weight of 566.67 g/mol. Its IUPAC name is 5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole.

Molecular Properties

Compound Name5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole
PubChem CID121422497
Molecular FormulaC29H30FN5O4S
Molecular Weight566.67 g/mol
Exact Mass566.22
IUPAC Name5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole
SMILES[2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3c(OC)cc(S(C)(=O)=O)cc3n([C@H](c3ccc(F)cc3)C3CCOCC3)c2c1
InChIInChI=1S/C29H30FN5O4S/c1-17-28(34(2)33-32-17)20-13-24-27(31-16-20)26-23(14-22(40(4,36)37)15-25(26)38-3)35(24)29(19-9-11-39-12-10-19)18-5-7-21(30)8-6-18/h5-8,13-16,19,29H,9-12H2,1-4H3/t29-/m1/s1/i1D3
InChIKeyRVQNWVCJGPVMNP-GNUZTRDVSA-N
XLogP4.86
TPSA101.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.67
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole?
The IUPAC name of 5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole (CID 121422497) is 5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole.
What is the SMILES notation for 5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole?
The canonical SMILES for 5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole is [2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3c(OC)cc(S(C)(=O)=O)cc3n([C@H](c3ccc(F)cc3)C3CCOCC3)c2c1.
What is the InChIKey of 5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole?
The InChIKey is RVQNWVCJGPVMNP-GNUZTRDVSA-N. The full InChI is InChI=1S/C29H30FN5O4S/c1-17-28(34(2)33-32-17)20-13-24-27(31-16-20)26-23(14-22(40(4,36)37)15-25(26)38-3)35(24)29(19-9-11-39-12-10-19)18-5-7-21(30)8-6-18/h5-8,13-16,19,29H,9-12H2,1-4H3/t29-/m1/s1/i1D3.
What are the key properties of 5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole?
5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole has a molecular weight of 566.67 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole is sourced from PubChem (CID 121422497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).