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

C20H21ClN2O3 — CID 127053025

IUPAC6-chloro-1-[[4-(1-methoxy-2-methylpropan-2-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid
SMILESCOCC(C)(C)c1ccc(Cn2c(C(=O)O)cc3ncc(Cl)cc32)cc1
InChIInChI=1S/C20H21ClN2O3/c1-20(2,12-26-3)14-6-4-13(5-7-14)11-23-17-8-15(21)10-22-16(17)9-18(23)19(24)25/h4-10H,11-12H2,1-3H3,(H,24,25)
InChIKeyPZCBWBPVRSFDET-UHFFFAOYSA-N
MW372.85 g/mol
LogP4.36
Rot. Bonds6

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

6-chloro-1-[[4-(1-methoxy-2-methylpropan-2-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid (PubChem CID 127053025) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is 6-chloro-1-[[4-(1-methoxy-2-methylpropan-2-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-1-[[4-(1-methoxy-2-methylpropan-2-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid
PubChem CID127053025
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC Name6-chloro-1-[[4-(1-methoxy-2-methylpropan-2-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid
SMILESCOCC(C)(C)c1ccc(Cn2c(C(=O)O)cc3ncc(Cl)cc32)cc1
InChIInChI=1S/C20H21ClN2O3/c1-20(2,12-26-3)14-6-4-13(5-7-14)11-23-17-8-15(21)10-22-16(17)9-18(23)19(24)25/h4-10H,11-12H2,1-3H3,(H,24,25)
InChIKeyPZCBWBPVRSFDET-UHFFFAOYSA-N
XLogP4.36
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[[4-(1-methoxy-2-methylpropan-2-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of 6-chloro-1-[[4-(1-methoxy-2-methylpropan-2-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid (CID 127053025) is 6-chloro-1-[[4-(1-methoxy-2-methylpropan-2-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-1-[[4-(1-methoxy-2-methylpropan-2-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for 6-chloro-1-[[4-(1-methoxy-2-methylpropan-2-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid is COCC(C)(C)c1ccc(Cn2c(C(=O)O)cc3ncc(Cl)cc32)cc1.
What is the InChIKey of 6-chloro-1-[[4-(1-methoxy-2-methylpropan-2-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is PZCBWBPVRSFDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c1-20(2,12-26-3)14-6-4-13(5-7-14)11-23-17-8-15(21)10-22-16(17)9-18(23)19(24)25/h4-10H,11-12H2,1-3H3,(H,24,25).
What are the key properties of 6-chloro-1-[[4-(1-methoxy-2-methylpropan-2-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid?
6-chloro-1-[[4-(1-methoxy-2-methylpropan-2-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 372.85 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[[4-(1-methoxy-2-methylpropan-2-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 127053025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).