2-[1-[(4-cyanophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

C18H15N3O2 — CID 11673910

IUPAC2-[1-[(4-cyanophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cccnc2n1Cc1ccc(C#N)cc1
InChIInChI=1S/C18H15N3O2/c1-12-16(9-17(22)23)15-3-2-8-20-18(15)21(12)11-14-6-4-13(10-19)5-7-14/h2-8H,9,11H2,1H3,(H,22,23)
InChIKeyOEZMIRLZJVXIIC-UHFFFAOYSA-N
MW305.34 g/mol
LogP2.89
Rot. Bonds4

About 2-[1-[(4-cyanophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

2-[1-[(4-cyanophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 11673910) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 2-[1-[(4-cyanophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-cyanophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID11673910
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Name2-[1-[(4-cyanophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cccnc2n1Cc1ccc(C#N)cc1
InChIInChI=1S/C18H15N3O2/c1-12-16(9-17(22)23)15-3-2-8-20-18(15)21(12)11-14-6-4-13(10-19)5-7-14/h2-8H,9,11H2,1H3,(H,22,23)
InChIKeyOEZMIRLZJVXIIC-UHFFFAOYSA-N
XLogP2.89
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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[1-(4-Methanesulfinyl-benzyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-acetic acid
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CID 11551917
2-[1-[(4-Chlorophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11573244
2-(2-methyl-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-3-yl)acetic acid
CID 11573475
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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-cyanophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(4-cyanophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 11673910) is 2-[1-[(4-cyanophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(4-cyanophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(4-cyanophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(C#N)cc1.
What is the InChIKey of 2-[1-[(4-cyanophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is OEZMIRLZJVXIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2/c1-12-16(9-17(22)23)15-3-2-8-20-18(15)21(12)11-14-6-4-13(10-19)5-7-14/h2-8H,9,11H2,1H3,(H,22,23).
What are the key properties of 2-[1-[(4-cyanophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[1-[(4-cyanophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 305.34 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-cyanophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 11673910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).