6-chloro-1-[[4-(4-methyloxan-4-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid

C21H21ClN2O3 — CID 127053027

IUPAC6-chloro-1-[[4-(4-methyloxan-4-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid
SMILESCC1(c2ccc(Cn3c(C(=O)O)cc4ncc(Cl)cc43)cc2)CCOCC1
InChIInChI=1S/C21H21ClN2O3/c1-21(6-8-27-9-7-21)15-4-2-14(3-5-15)13-24-18-10-16(22)12-23-17(18)11-19(24)20(25)26/h2-5,10-12H,6-9,13H2,1H3,(H,25,26)
InChIKeyUFUQPNSWYADFPD-UHFFFAOYSA-N
MW384.86 g/mol
LogP4.50
Rot. Bonds4

About 6-chloro-1-[[4-(4-methyloxan-4-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid

6-chloro-1-[[4-(4-methyloxan-4-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid (PubChem CID 127053027) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is 6-chloro-1-[[4-(4-methyloxan-4-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-1-[[4-(4-methyloxan-4-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid
PubChem CID127053027
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name6-chloro-1-[[4-(4-methyloxan-4-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid
SMILESCC1(c2ccc(Cn3c(C(=O)O)cc4ncc(Cl)cc43)cc2)CCOCC1
InChIInChI=1S/C21H21ClN2O3/c1-21(6-8-27-9-7-21)15-4-2-14(3-5-15)13-24-18-10-16(22)12-23-17(18)11-19(24)20(25)26/h2-5,10-12H,6-9,13H2,1H3,(H,25,26)
InChIKeyUFUQPNSWYADFPD-UHFFFAOYSA-N
XLogP4.50
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-chloro-1-[[4-(4-methyloxan-4-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic 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 6-chloro-1-[[4-(4-methyloxan-4-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of 6-chloro-1-[[4-(4-methyloxan-4-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid (CID 127053027) is 6-chloro-1-[[4-(4-methyloxan-4-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-1-[[4-(4-methyloxan-4-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for 6-chloro-1-[[4-(4-methyloxan-4-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid is CC1(c2ccc(Cn3c(C(=O)O)cc4ncc(Cl)cc43)cc2)CCOCC1.
What is the InChIKey of 6-chloro-1-[[4-(4-methyloxan-4-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is UFUQPNSWYADFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-21(6-8-27-9-7-21)15-4-2-14(3-5-15)13-24-18-10-16(22)12-23-17(18)11-19(24)20(25)26/h2-5,10-12H,6-9,13H2,1H3,(H,25,26).
What are the key properties of 6-chloro-1-[[4-(4-methyloxan-4-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid?
6-chloro-1-[[4-(4-methyloxan-4-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 384.86 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[[4-(4-methyloxan-4-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 127053027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).