2-[7-[4-[4-(2-hydroxypropan-2-yl)phenyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

C25H26N4O3 — CID 46891998

IUPAC2-[7-[4-[4-(2-hydroxypropan-2-yl)phenyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCC(C)(O)c1ccc(-c2cn(C3CCc4c(CC(=O)O)c5ccccc5n4C3)nn2)cc1
InChIInChI=1S/C25H26N4O3/c1-25(2,32)17-9-7-16(8-10-17)21-15-29(27-26-21)18-11-12-23-20(13-24(30)31)19-5-3-4-6-22(19)28(23)14-18/h3-10,15,18,32H,11-14H2,1-2H3,(H,30,31)
InChIKeyAOYPXMFWCAVASX-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.94
Rot. Bonds5

About 2-[7-[4-[4-(2-hydroxypropan-2-yl)phenyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

2-[7-[4-[4-(2-hydroxypropan-2-yl)phenyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 46891998) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 2-[7-[4-[4-(2-hydroxypropan-2-yl)phenyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[4-[4-(2-hydroxypropan-2-yl)phenyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID46891998
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name2-[7-[4-[4-(2-hydroxypropan-2-yl)phenyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCC(C)(O)c1ccc(-c2cn(C3CCc4c(CC(=O)O)c5ccccc5n4C3)nn2)cc1
InChIInChI=1S/C25H26N4O3/c1-25(2,32)17-9-7-16(8-10-17)21-15-29(27-26-21)18-11-12-23-20(13-24(30)31)19-5-3-4-6-22(19)28(23)14-18/h3-10,15,18,32H,11-14H2,1-2H3,(H,30,31)
InChIKeyAOYPXMFWCAVASX-UHFFFAOYSA-N
XLogP3.94
TPSA93.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-[(7R)-7-[methyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 54583708
7-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indole
CID 173465105
(4-tert-butylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150086
2-[7-[5-[1-(4-fluorophenyl)ethenyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 46892775
2-[7-[(2-methoxy-2-phenylacetyl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 76769571
2-[(7S)-7-[[2-(4-fluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 58349690
2-[7-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 76769579
2-[(7R)-7-[methyl-(2-thiophen-2-ylacetyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 58349685
propyl 2-[7-(5-methyltriazol-1-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate
CID 59487242
[(3S)-oxolan-3-yl]-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]methanone
CID 97342620
2-(benzotriazol-1-yl)-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethanone
CID 91624960
N-[2-oxo-2-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethyl]benzamide
CID 75473398

Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-[4-(2-hydroxypropan-2-yl)phenyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-[7-[4-[4-(2-hydroxypropan-2-yl)phenyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 46891998) is 2-[7-[4-[4-(2-hydroxypropan-2-yl)phenyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.
What is the SMILES notation for 2-[7-[4-[4-(2-hydroxypropan-2-yl)phenyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[7-[4-[4-(2-hydroxypropan-2-yl)phenyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is CC(C)(O)c1ccc(-c2cn(C3CCc4c(CC(=O)O)c5ccccc5n4C3)nn2)cc1.
What is the InChIKey of 2-[7-[4-[4-(2-hydroxypropan-2-yl)phenyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is AOYPXMFWCAVASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-25(2,32)17-9-7-16(8-10-17)21-15-29(27-26-21)18-11-12-23-20(13-24(30)31)19-5-3-4-6-22(19)28(23)14-18/h3-10,15,18,32H,11-14H2,1-2H3,(H,30,31).
What are the key properties of 2-[7-[4-[4-(2-hydroxypropan-2-yl)phenyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[7-[4-[4-(2-hydroxypropan-2-yl)phenyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 430.51 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[4-[4-(2-hydroxypropan-2-yl)phenyl]triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 46891998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).