2-[3-(5-ethoxy-3-methyltriazol-4-yl)-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol

C25H31N5O3 — CID 153178407

IUPAC2-[3-(5-ethoxy-3-methyltriazol-4-yl)-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCCOc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(CC3CCOCC3)c2c1
InChIInChI=1S/C25H31N5O3/c1-5-33-24-23(29(4)28-27-24)17-12-21-22(26-14-17)19-7-6-18(25(2,3)31)13-20(19)30(21)15-16-8-10-32-11-9-16/h6-7,12-14,16,31H,5,8-11,15H2,1-4H3
InChIKeyWFRAAWMDKABFIH-UHFFFAOYSA-N
MW449.56 g/mol
LogP4.04
Rot. Bonds6

About 2-[3-(5-ethoxy-3-methyltriazol-4-yl)-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol

2-[3-(5-ethoxy-3-methyltriazol-4-yl)-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 153178407) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 2-[3-(5-ethoxy-3-methyltriazol-4-yl)-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol.

Molecular Properties

Compound Name2-[3-(5-ethoxy-3-methyltriazol-4-yl)-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol
PubChem CID153178407
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name2-[3-(5-ethoxy-3-methyltriazol-4-yl)-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCCOc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(CC3CCOCC3)c2c1
InChIInChI=1S/C25H31N5O3/c1-5-33-24-23(29(4)28-27-24)17-12-21-22(26-14-17)19-7-6-18(25(2,3)31)13-20(19)30(21)15-16-8-10-32-11-9-16/h6-7,12-14,16,31H,5,8-11,15H2,1-4H3
InChIKeyWFRAAWMDKABFIH-UHFFFAOYSA-N
XLogP4.04
TPSA87.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

3-[3-(3,5-dimethyltriazol-4-yl)-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]oxetan-3-ol
CID 144877553
2-[3-(3,5-dimethyltriazol-4-yl)-5-[1-(4-fluorophenyl)-2-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 155183014
2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-ethoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene
CID 144877531
2-[3-[(E)-2-amino-1-[amino(methyl)amino]-2-methoxyethenyl]-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol;benzene
CID 144877538
2-[3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 162046393
2-[3-[3-methyl-5-(methylamino)triazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 118201241
2-[3-(3,5-dimethyltriazol-4-yl)-5-[(3-methyl-1,2,4-oxadiazol-5-yl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 118201223
tert-butyl-[5-[7-(2-hydroxypropan-2-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]-1-methyltriazol-4-yl]carbamic acid
CID 121412183
2-[3-(1,4-dimethylpyrazol-5-yl)-5-[2-methoxy-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 159930423
2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 118201198
2-[5-[(R)-deuterio-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethylimidazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 122675752
5-(3,5-dimethyltriazol-4-yl)-13-methylsulfinyl-8-(oxan-4-ylmethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 139354727

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-ethoxy-3-methyltriazol-4-yl)-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol?
The IUPAC name of 2-[3-(5-ethoxy-3-methyltriazol-4-yl)-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol (CID 153178407) is 2-[3-(5-ethoxy-3-methyltriazol-4-yl)-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol.
What is the SMILES notation for 2-[3-(5-ethoxy-3-methyltriazol-4-yl)-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol?
The canonical SMILES for 2-[3-(5-ethoxy-3-methyltriazol-4-yl)-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol is CCOc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(CC3CCOCC3)c2c1.
What is the InChIKey of 2-[3-(5-ethoxy-3-methyltriazol-4-yl)-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol?
The InChIKey is WFRAAWMDKABFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-5-33-24-23(29(4)28-27-24)17-12-21-22(26-14-17)19-7-6-18(25(2,3)31)13-20(19)30(21)15-16-8-10-32-11-9-16/h6-7,12-14,16,31H,5,8-11,15H2,1-4H3.
What are the key properties of 2-[3-(5-ethoxy-3-methyltriazol-4-yl)-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol?
2-[3-(5-ethoxy-3-methyltriazol-4-yl)-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol has a molecular weight of 449.56 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-ethoxy-3-methyltriazol-4-yl)-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 153178407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).