1-benzyl-6-chloro-2-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxylic acid

C18H17ClN2O2 — CID 44608610

IUPAC1-benzyl-6-chloro-2-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxylic acid
SMILESCC(C)c1c(C(=O)O)c2cnc(Cl)cc2n1Cc1ccccc1
InChIInChI=1S/C18H17ClN2O2/c1-11(2)17-16(18(22)23)13-9-20-15(19)8-14(13)21(17)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,22,23)
InChIKeyJOTJJKRKBULHAL-UHFFFAOYSA-N
MW328.80 g/mol
LogP4.56
Rot. Bonds4

About 1-benzyl-6-chloro-2-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxylic acid

1-benzyl-6-chloro-2-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxylic acid (PubChem CID 44608610) has the molecular formula C18H17ClN2O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is 1-benzyl-6-chloro-2-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-6-chloro-2-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxylic acid
PubChem CID44608610
Molecular FormulaC18H17ClN2O2
Molecular Weight328.80 g/mol
Exact Mass328.10
IUPAC Name1-benzyl-6-chloro-2-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxylic acid
SMILESCC(C)c1c(C(=O)O)c2cnc(Cl)cc2n1Cc1ccccc1
InChIInChI=1S/C18H17ClN2O2/c1-11(2)17-16(18(22)23)13-9-20-15(19)8-14(13)21(17)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,22,23)
InChIKeyJOTJJKRKBULHAL-UHFFFAOYSA-N
XLogP4.56
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-chloro-2-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxylic acid?
The IUPAC name of 1-benzyl-6-chloro-2-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxylic acid (CID 44608610) is 1-benzyl-6-chloro-2-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-6-chloro-2-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxylic acid?
The canonical SMILES for 1-benzyl-6-chloro-2-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxylic acid is CC(C)c1c(C(=O)O)c2cnc(Cl)cc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-6-chloro-2-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxylic acid?
The InChIKey is JOTJJKRKBULHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2/c1-11(2)17-16(18(22)23)13-9-20-15(19)8-14(13)21(17)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,22,23).
What are the key properties of 1-benzyl-6-chloro-2-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxylic acid?
1-benzyl-6-chloro-2-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxylic acid has a molecular weight of 328.80 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-chloro-2-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 44608610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).