3-[5-(fluoromethyl)-3-methyltriazol-4-yl]-7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole

C28H28FN5O3S — CID 118196829

IUPAC3-[5-(fluoromethyl)-3-methyltriazol-4-yl]-7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
SMILESCn1nnc(CF)c1-c1cnc2c3ccc(S(C)(=O)=O)cc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C28H28FN5O3S/c1-33-28(23(16-29)31-32-33)20-14-25-26(30-17-20)22-9-8-21(38(2,35)36)15-24(22)34(25)27(18-6-4-3-5-7-18)19-10-12-37-13-11-19/h3-9,14-15,17,19,27H,10-13,16H2,1-2H3
InChIKeyNWCAGQKBVAOWAH-UHFFFAOYSA-N
MW533.63 g/mol
LogP4.87
Rot. Bonds6

About 3-[5-(fluoromethyl)-3-methyltriazol-4-yl]-7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole

3-[5-(fluoromethyl)-3-methyltriazol-4-yl]-7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole (PubChem CID 118196829) has the molecular formula C28H28FN5O3S and a molecular weight of 533.63 g/mol. Its IUPAC name is 3-[5-(fluoromethyl)-3-methyltriazol-4-yl]-7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole.

Molecular Properties

Compound Name3-[5-(fluoromethyl)-3-methyltriazol-4-yl]-7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
PubChem CID118196829
Molecular FormulaC28H28FN5O3S
Molecular Weight533.63 g/mol
Exact Mass533.19
IUPAC Name3-[5-(fluoromethyl)-3-methyltriazol-4-yl]-7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
SMILESCn1nnc(CF)c1-c1cnc2c3ccc(S(C)(=O)=O)cc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C28H28FN5O3S/c1-33-28(23(16-29)31-32-33)20-14-25-26(30-17-20)22-9-8-21(38(2,35)36)15-24(22)34(25)27(18-6-4-3-5-7-18)19-10-12-37-13-11-19/h3-9,14-15,17,19,27H,10-13,16H2,1-2H3
InChIKeyNWCAGQKBVAOWAH-UHFFFAOYSA-N
XLogP4.87
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.63
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(fluoromethyl)-3-methyltriazol-4-yl]-7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
The IUPAC name of 3-[5-(fluoromethyl)-3-methyltriazol-4-yl]-7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole (CID 118196829) is 3-[5-(fluoromethyl)-3-methyltriazol-4-yl]-7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole.
What is the SMILES notation for 3-[5-(fluoromethyl)-3-methyltriazol-4-yl]-7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
The canonical SMILES for 3-[5-(fluoromethyl)-3-methyltriazol-4-yl]-7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole is Cn1nnc(CF)c1-c1cnc2c3ccc(S(C)(=O)=O)cc3n(C(c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 3-[5-(fluoromethyl)-3-methyltriazol-4-yl]-7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
The InChIKey is NWCAGQKBVAOWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O3S/c1-33-28(23(16-29)31-32-33)20-14-25-26(30-17-20)22-9-8-21(38(2,35)36)15-24(22)34(25)27(18-6-4-3-5-7-18)19-10-12-37-13-11-19/h3-9,14-15,17,19,27H,10-13,16H2,1-2H3.
What are the key properties of 3-[5-(fluoromethyl)-3-methyltriazol-4-yl]-7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
3-[5-(fluoromethyl)-3-methyltriazol-4-yl]-7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole has a molecular weight of 533.63 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(fluoromethyl)-3-methyltriazol-4-yl]-7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole is sourced from PubChem (CID 118196829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).