6-[(2-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid

C17H17FN2O2 — CID 70980236

IUPAC6-[(2-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid
SMILESCC1(C)CN(C(=O)O)c2cc(Cc3ccccc3F)cnc21
InChIInChI=1S/C17H17FN2O2/c1-17(2)10-20(16(21)22)14-8-11(9-19-15(14)17)7-12-5-3-4-6-13(12)18/h3-6,8-9H,7,10H2,1-2H3,(H,21,22)
InChIKeyBTSDAIADQHGLAB-UHFFFAOYSA-N
MW300.33 g/mol
LogP3.59
Rot. Bonds2

About 6-[(2-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid

6-[(2-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid (PubChem CID 70980236) has the molecular formula C17H17FN2O2 and a molecular weight of 300.33 g/mol. Its IUPAC name is 6-[(2-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid.

Molecular Properties

Compound Name6-[(2-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid
PubChem CID70980236
Molecular FormulaC17H17FN2O2
Molecular Weight300.33 g/mol
Exact Mass300.13
IUPAC Name6-[(2-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid
SMILESCC1(C)CN(C(=O)O)c2cc(Cc3ccccc3F)cnc21
InChIInChI=1S/C17H17FN2O2/c1-17(2)10-20(16(21)22)14-8-11(9-19-15(14)17)7-12-5-3-4-6-13(12)18/h3-6,8-9H,7,10H2,1-2H3,(H,21,22)
InChIKeyBTSDAIADQHGLAB-UHFFFAOYSA-N
XLogP3.59
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid?
The IUPAC name of 6-[(2-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid (CID 70980236) is 6-[(2-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid.
What is the SMILES notation for 6-[(2-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid?
The canonical SMILES for 6-[(2-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid is CC1(C)CN(C(=O)O)c2cc(Cc3ccccc3F)cnc21.
What is the InChIKey of 6-[(2-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid?
The InChIKey is BTSDAIADQHGLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O2/c1-17(2)10-20(16(21)22)14-8-11(9-19-15(14)17)7-12-5-3-4-6-13(12)18/h3-6,8-9H,7,10H2,1-2H3,(H,21,22).
What are the key properties of 6-[(2-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid?
6-[(2-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid has a molecular weight of 300.33 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid is sourced from PubChem (CID 70980236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).