4-[5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-7-methylsulfonylpyrido[3,2-b]indol-3-yl]-3,5-dimethyl-1,2-oxazole

C29H28FN3O4S — CID 118196399

IUPAC4-[5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-7-methylsulfonylpyrido[3,2-b]indol-3-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c3ccc(S(C)(=O)=O)cc3n([C@H](c3ccc(F)cc3)C3CCOCC3)c2c1
InChIInChI=1S/C29H28FN3O4S/c1-17-27(18(2)37-32-17)21-14-26-28(31-16-21)24-9-8-23(38(3,34)35)15-25(24)33(26)29(20-10-12-36-13-11-20)19-4-6-22(30)7-5-19/h4-9,14-16,20,29H,10-13H2,1-3H3/t29-/m1/s1
InChIKeySPNWDORXJDSTCU-GDLZYMKVSA-N
MW533.63 g/mol
LogP6.02
Rot. Bonds5

About 4-[5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-7-methylsulfonylpyrido[3,2-b]indol-3-yl]-3,5-dimethyl-1,2-oxazole

4-[5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-7-methylsulfonylpyrido[3,2-b]indol-3-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 118196399) has the molecular formula C29H28FN3O4S and a molecular weight of 533.63 g/mol. Its IUPAC name is 4-[5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-7-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]-7-methylsulfonylpyrido[3,2-b]indol-3-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID118196399
Molecular FormulaC29H28FN3O4S
Molecular Weight533.63 g/mol
Exact Mass533.18
IUPAC Name4-[5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-7-methylsulfonylpyrido[3,2-b]indol-3-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c3ccc(S(C)(=O)=O)cc3n([C@H](c3ccc(F)cc3)C3CCOCC3)c2c1
InChIInChI=1S/C29H28FN3O4S/c1-17-27(18(2)37-32-17)21-14-26-28(31-16-21)24-9-8-23(38(3,34)35)15-25(24)33(26)29(20-10-12-36-13-11-20)19-4-6-22(30)7-5-19/h4-9,14-16,20,29H,10-13H2,1-3H3/t29-/m1/s1
InChIKeySPNWDORXJDSTCU-GDLZYMKVSA-N
XLogP6.02
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-7-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]-7-methylsulfonylpyrido[3,2-b]indol-3-yl]-3,5-dimethyl-1,2-oxazole (CID 118196399) is 4-[5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-7-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]-7-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]-7-methylsulfonylpyrido[3,2-b]indol-3-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1cnc2c3ccc(S(C)(=O)=O)cc3n([C@H](c3ccc(F)cc3)C3CCOCC3)c2c1.
What is the InChIKey of 4-[5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-7-methylsulfonylpyrido[3,2-b]indol-3-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is SPNWDORXJDSTCU-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H28FN3O4S/c1-17-27(18(2)37-32-17)21-14-26-28(31-16-21)24-9-8-23(38(3,34)35)15-25(24)33(26)29(20-10-12-36-13-11-20)19-4-6-22(30)7-5-19/h4-9,14-16,20,29H,10-13H2,1-3H3/t29-/m1/s1.
What are the key properties of 4-[5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-7-methylsulfonylpyrido[3,2-b]indol-3-yl]-3,5-dimethyl-1,2-oxazole?
4-[5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-7-methylsulfonylpyrido[3,2-b]indol-3-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 533.63 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-7-methylsulfonylpyrido[3,2-b]indol-3-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 118196399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).