7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylpyrido[3,2-b]indole

C28H27F2N5O — CID 134485952

IUPAC7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylpyrido[3,2-b]indole
SMILESCc1cnc2c3cc(F)c(-c4c(C)nnn4C)cc3n(C(c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C28H27F2N5O/c1-16-12-25-26(31-15-16)21-13-23(30)20(27-17(2)32-33-34(27)3)14-24(21)35(25)28(18-8-10-36-11-9-18)19-6-4-5-7-22(19)29/h4-7,12-15,18,28H,8-11H2,1-3H3
InChIKeyNIMSTRGGTFXKLH-UHFFFAOYSA-N
MW487.55 g/mol
LogP5.90
Rot. Bonds4

About 7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylpyrido[3,2-b]indole

7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylpyrido[3,2-b]indole (PubChem CID 134485952) has the molecular formula C28H27F2N5O and a molecular weight of 487.55 g/mol. Its IUPAC name is 7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylpyrido[3,2-b]indole.

Molecular Properties

Compound Name7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylpyrido[3,2-b]indole
PubChem CID134485952
Molecular FormulaC28H27F2N5O
Molecular Weight487.55 g/mol
Exact Mass487.22
IUPAC Name7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylpyrido[3,2-b]indole
SMILESCc1cnc2c3cc(F)c(-c4c(C)nnn4C)cc3n(C(c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C28H27F2N5O/c1-16-12-25-26(31-15-16)21-13-23(30)20(27-17(2)32-33-34(27)3)14-24(21)35(25)28(18-8-10-36-11-9-18)19-6-4-5-7-22(19)29/h4-7,12-15,18,28H,8-11H2,1-3H3
InChIKeyNIMSTRGGTFXKLH-UHFFFAOYSA-N
XLogP5.90
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.55
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylpyrido[3,2-b]indole with MolForge

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Launch Full Analysis

Related Compounds

Bms-986158
CID 118196485
2-{(7P)-7-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl}propan-2-ol
CID 122688442
2-{(3M)-3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol
CID 121422524
2-[6-fluoro-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 91810827
5-{7-Methanesulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl}-1,4-dimethyl-1H-1,2,3-triazole
CID 118196609
US10683290, Example 11
CID 122688381
US10683290, Example 20
CID 122688409
US10683290, Example 16
CID 122688445
Bet-IN-12
CID 153697670
2-[3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 153697687
2-[8-fluoro-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
CID 154022894
CID 137448679
CID 137448679

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylpyrido[3,2-b]indole?
The IUPAC name of 7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylpyrido[3,2-b]indole (CID 134485952) is 7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylpyrido[3,2-b]indole.
What is the SMILES notation for 7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylpyrido[3,2-b]indole?
The canonical SMILES for 7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylpyrido[3,2-b]indole is Cc1cnc2c3cc(F)c(-c4c(C)nnn4C)cc3n(C(c3ccccc3F)C3CCOCC3)c2c1.
What is the InChIKey of 7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylpyrido[3,2-b]indole?
The InChIKey is NIMSTRGGTFXKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5O/c1-16-12-25-26(31-15-16)21-13-23(30)20(27-17(2)32-33-34(27)3)14-24(21)35(25)28(18-8-10-36-11-9-18)19-6-4-5-7-22(19)29/h4-7,12-15,18,28H,8-11H2,1-3H3.
What are the key properties of 7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylpyrido[3,2-b]indole?
7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylpyrido[3,2-b]indole has a molecular weight of 487.55 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-methylpyrido[3,2-b]indole is sourced from PubChem (CID 134485952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).