4-[5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-6-methylsulfonylpyrido[3,2-b]indol-3-yl]-3,5-dimethyl-1,2-oxazole

C30H30FN3O5S — CID 118196605

IUPAC4-[5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-6-methylsulfonylpyrido[3,2-b]indol-3-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1ccc(S(C)(=O)=O)c2c1c1ncc(-c3c(C)noc3C)cc1n2[C@H](c1ccc(F)cc1)C1CCOCC1
InChIInChI=1S/C30H30FN3O5S/c1-17-26(18(2)39-33-17)21-15-23-28(32-16-21)27-24(37-3)9-10-25(40(4,35)36)30(27)34(23)29(20-11-13-38-14-12-20)19-5-7-22(31)8-6-19/h5-10,15-16,20,29H,11-14H2,1-4H3/t29-/m1/s1
InChIKeyJQQKOAGBZHSHMJ-GDLZYMKVSA-N
MW563.65 g/mol
LogP6.03
Rot. Bonds6

About 4-[5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-6-methylsulfonylpyrido[3,2-b]indol-3-yl]-3,5-dimethyl-1,2-oxazole

4-[5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-6-methylsulfonylpyrido[3,2-b]indol-3-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 118196605) has the molecular formula C30H30FN3O5S and a molecular weight of 563.65 g/mol. Its IUPAC name is 4-[5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-6-methylsulfonylpyrido[3,2-b]indol-3-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-6-methylsulfonylpyrido[3,2-b]indol-3-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID118196605
Molecular FormulaC30H30FN3O5S
Molecular Weight563.65 g/mol
Exact Mass563.19
IUPAC Name4-[5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-6-methylsulfonylpyrido[3,2-b]indol-3-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1ccc(S(C)(=O)=O)c2c1c1ncc(-c3c(C)noc3C)cc1n2[C@H](c1ccc(F)cc1)C1CCOCC1
InChIInChI=1S/C30H30FN3O5S/c1-17-26(18(2)39-33-17)21-15-23-28(32-16-21)27-24(37-3)9-10-25(40(4,35)36)30(27)34(23)29(20-11-13-38-14-12-20)19-5-7-22(31)8-6-19/h5-10,15-16,20,29H,11-14H2,1-4H3/t29-/m1/s1
InChIKeyJQQKOAGBZHSHMJ-GDLZYMKVSA-N
XLogP6.03
TPSA96.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.65
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-6-methylsulfonylpyrido[3,2-b]indol-3-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-6-methylsulfonylpyrido[3,2-b]indol-3-yl]-3,5-dimethyl-1,2-oxazole (CID 118196605) is 4-[5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-6-methylsulfonylpyrido[3,2-b]indol-3-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-6-methylsulfonylpyrido[3,2-b]indol-3-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-6-methylsulfonylpyrido[3,2-b]indol-3-yl]-3,5-dimethyl-1,2-oxazole is COc1ccc(S(C)(=O)=O)c2c1c1ncc(-c3c(C)noc3C)cc1n2[C@H](c1ccc(F)cc1)C1CCOCC1.
What is the InChIKey of 4-[5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-6-methylsulfonylpyrido[3,2-b]indol-3-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is JQQKOAGBZHSHMJ-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H30FN3O5S/c1-17-26(18(2)39-33-17)21-15-23-28(32-16-21)27-24(37-3)9-10-25(40(4,35)36)30(27)34(23)29(20-11-13-38-14-12-20)19-5-7-22(31)8-6-19/h5-10,15-16,20,29H,11-14H2,1-4H3/t29-/m1/s1.
What are the key properties of 4-[5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-6-methylsulfonylpyrido[3,2-b]indol-3-yl]-3,5-dimethyl-1,2-oxazole?
4-[5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-6-methylsulfonylpyrido[3,2-b]indol-3-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 563.65 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-6-methylsulfonylpyrido[3,2-b]indol-3-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 118196605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).