2-[6-methyl-1-[4-methyl-2-[(5-methyltriazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid

C21H21N5O2 — CID 71225932

IUPAC2-[6-methyl-1-[4-methyl-2-[(5-methyltriazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1ccc(-n2cc(CC(=O)O)c3ccc(C)nc32)c(Cn2nncc2C)c1
InChIInChI=1S/C21H21N5O2/c1-13-4-7-19(17(8-13)12-26-15(3)10-22-24-26)25-11-16(9-20(27)28)18-6-5-14(2)23-21(18)25/h4-8,10-11H,9,12H2,1-3H3,(H,27,28)
InChIKeyJKVCLGBXNKAWEQ-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.22
Rot. Bonds5

About 2-[6-methyl-1-[4-methyl-2-[(5-methyltriazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid

2-[6-methyl-1-[4-methyl-2-[(5-methyltriazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 71225932) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-[6-methyl-1-[4-methyl-2-[(5-methyltriazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-methyl-1-[4-methyl-2-[(5-methyltriazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID71225932
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name2-[6-methyl-1-[4-methyl-2-[(5-methyltriazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1ccc(-n2cc(CC(=O)O)c3ccc(C)nc32)c(Cn2nncc2C)c1
InChIInChI=1S/C21H21N5O2/c1-13-4-7-19(17(8-13)12-26-15(3)10-22-24-26)25-11-16(9-20(27)28)18-6-5-14(2)23-21(18)25/h4-8,10-11H,9,12H2,1-3H3,(H,27,28)
InChIKeyJKVCLGBXNKAWEQ-UHFFFAOYSA-N
XLogP3.22
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-1-[4-methyl-2-[(5-methyltriazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[6-methyl-1-[4-methyl-2-[(5-methyltriazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 71225932) is 2-[6-methyl-1-[4-methyl-2-[(5-methyltriazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[6-methyl-1-[4-methyl-2-[(5-methyltriazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[6-methyl-1-[4-methyl-2-[(5-methyltriazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid is Cc1ccc(-n2cc(CC(=O)O)c3ccc(C)nc32)c(Cn2nncc2C)c1.
What is the InChIKey of 2-[6-methyl-1-[4-methyl-2-[(5-methyltriazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is JKVCLGBXNKAWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-13-4-7-19(17(8-13)12-26-15(3)10-22-24-26)25-11-16(9-20(27)28)18-6-5-14(2)23-21(18)25/h4-8,10-11H,9,12H2,1-3H3,(H,27,28).
What are the key properties of 2-[6-methyl-1-[4-methyl-2-[(5-methyltriazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[6-methyl-1-[4-methyl-2-[(5-methyltriazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 375.43 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-1-[4-methyl-2-[(5-methyltriazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 71225932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).