1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanone

C29H29N5O2 — CID 118196440

IUPAC1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanone
SMILESCC(=O)c1ccc2c3ncc(-c4c(C)nnn4C)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C29H29N5O2/c1-18-28(33(3)32-31-18)23-16-26-27(30-17-23)24-10-9-22(19(2)35)15-25(24)34(26)29(20-7-5-4-6-8-20)21-11-13-36-14-12-21/h4-10,15-17,21,29H,11-14H2,1-3H3/t29-/m1/s1
InChIKeyLBWNMAAVOAAUDY-GDLZYMKVSA-N
MW479.58 g/mol
LogP5.51
Rot. Bonds5

About 1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanone

1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanone (PubChem CID 118196440) has the molecular formula C29H29N5O2 and a molecular weight of 479.58 g/mol. Its IUPAC name is 1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanone.

Molecular Properties

Compound Name1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanone
PubChem CID118196440
Molecular FormulaC29H29N5O2
Molecular Weight479.58 g/mol
Exact Mass479.23
IUPAC Name1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanone
SMILESCC(=O)c1ccc2c3ncc(-c4c(C)nnn4C)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C29H29N5O2/c1-18-28(33(3)32-31-18)23-16-26-27(30-17-23)24-10-9-22(19(2)35)15-25(24)34(26)29(20-7-5-4-6-8-20)21-11-13-36-14-12-21/h4-10,15-17,21,29H,11-14H2,1-3H3/t29-/m1/s1
InChIKeyLBWNMAAVOAAUDY-GDLZYMKVSA-N
XLogP5.51
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanone with MolForge

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Related Compounds

Bms-986158
CID 118196485
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
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
US10112941, Example 278
CID 118196369
2-[3-(3,5-Dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 118196502
2-[4-(Carbazol-9-ylmethyl)triazol-1-yl]-1-phenylethanone
CID 155550424
US10683290, Example 25
CID 134485952
US10174024, Example 57
CID 138374962
(S)-8-(1,4-Dimethyl-1H-1,2,3-triazol-5-yl)-3-methyl-6-(phenyl(tetrahydro-2H-pyran-4-yl)methyl)-3,6-dihydropyrido[2',3':4,5]pyrrolo[3,2-e]indazole
CID 137448670
2-[4-(Carbazol-9-ylmethyl)triazol-1-yl]-1-(4-methylphenyl)ethanone
CID 155526283

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanone?
The IUPAC name of 1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanone (CID 118196440) is 1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanone.
What is the SMILES notation for 1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanone?
The canonical SMILES for 1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanone is CC(=O)c1ccc2c3ncc(-c4c(C)nnn4C)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanone?
The InChIKey is LBWNMAAVOAAUDY-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H29N5O2/c1-18-28(33(3)32-31-18)23-16-26-27(30-17-23)24-10-9-22(19(2)35)15-25(24)34(26)29(20-7-5-4-6-8-20)21-11-13-36-14-12-21/h4-10,15-17,21,29H,11-14H2,1-3H3/t29-/m1/s1.
What are the key properties of 1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanone?
1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanone has a molecular weight of 479.58 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanone is sourced from PubChem (CID 118196440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).