2-[1-[2-[(3,5-dimethyl-1,2,4-triazol-4-yl)methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

C22H23N5O2 — CID 71225655

IUPAC2-[1-[2-[(3,5-dimethyl-1,2,4-triazol-4-yl)methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1ccc(-n2cc(CC(=O)O)c3ccc(C)nc32)c(Cn2c(C)nnc2C)c1
InChIInChI=1S/C22H23N5O2/c1-13-5-8-20(18(9-13)12-26-15(3)24-25-16(26)4)27-11-17(10-21(28)29)19-7-6-14(2)23-22(19)27/h5-9,11H,10,12H2,1-4H3,(H,28,29)
InChIKeyANPDRIIKKDXHFX-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.53
Rot. Bonds5

About 2-[1-[2-[(3,5-dimethyl-1,2,4-triazol-4-yl)methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

2-[1-[2-[(3,5-dimethyl-1,2,4-triazol-4-yl)methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 71225655) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 2-[1-[2-[(3,5-dimethyl-1,2,4-triazol-4-yl)methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[(3,5-dimethyl-1,2,4-triazol-4-yl)methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID71225655
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name2-[1-[2-[(3,5-dimethyl-1,2,4-triazol-4-yl)methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1ccc(-n2cc(CC(=O)O)c3ccc(C)nc32)c(Cn2c(C)nnc2C)c1
InChIInChI=1S/C22H23N5O2/c1-13-5-8-20(18(9-13)12-26-15(3)24-25-16(26)4)27-11-17(10-21(28)29)19-7-6-14(2)23-22(19)27/h5-9,11H,10,12H2,1-4H3,(H,28,29)
InChIKeyANPDRIIKKDXHFX-UHFFFAOYSA-N
XLogP3.53
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1-[2-[(3,5-dimethyl-1,2,4-triazol-4-yl)methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(3,5-dimethyl-1,2,4-triazol-4-yl)methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-[(3,5-dimethyl-1,2,4-triazol-4-yl)methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 71225655) is 2-[1-[2-[(3,5-dimethyl-1,2,4-triazol-4-yl)methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[(3,5-dimethyl-1,2,4-triazol-4-yl)methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[(3,5-dimethyl-1,2,4-triazol-4-yl)methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is Cc1ccc(-n2cc(CC(=O)O)c3ccc(C)nc32)c(Cn2c(C)nnc2C)c1.
What is the InChIKey of 2-[1-[2-[(3,5-dimethyl-1,2,4-triazol-4-yl)methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is ANPDRIIKKDXHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-13-5-8-20(18(9-13)12-26-15(3)24-25-16(26)4)27-11-17(10-21(28)29)19-7-6-14(2)23-22(19)27/h5-9,11H,10,12H2,1-4H3,(H,28,29).
What are the key properties of 2-[1-[2-[(3,5-dimethyl-1,2,4-triazol-4-yl)methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[1-[2-[(3,5-dimethyl-1,2,4-triazol-4-yl)methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 389.46 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(3,5-dimethyl-1,2,4-triazol-4-yl)methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 71225655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).