[4-(5-chloro-1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]carbamic acid

C15H12ClN3O2 — CID 90024701

IUPAC[4-(5-chloro-1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]carbamic acid
SMILESCn1cc(-c2ccc(NC(=O)O)cc2)c2cc(Cl)ncc21
InChIInChI=1S/C15H12ClN3O2/c1-19-8-12(11-6-14(16)17-7-13(11)19)9-2-4-10(5-3-9)18-15(20)21/h2-8,18H,1H3,(H,20,21)
InChIKeyZWHJNDUYRUWTLD-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.98
Rot. Bonds2

About [4-(5-chloro-1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]carbamic acid

[4-(5-chloro-1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]carbamic acid (PubChem CID 90024701) has the molecular formula C15H12ClN3O2 and a molecular weight of 301.73 g/mol. Its IUPAC name is [4-(5-chloro-1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]carbamic acid.

Molecular Properties

Compound Name[4-(5-chloro-1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]carbamic acid
PubChem CID90024701
Molecular FormulaC15H12ClN3O2
Molecular Weight301.73 g/mol
Exact Mass301.06
IUPAC Name[4-(5-chloro-1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]carbamic acid
SMILESCn1cc(-c2ccc(NC(=O)O)cc2)c2cc(Cl)ncc21
InChIInChI=1S/C15H12ClN3O2/c1-19-8-12(11-6-14(16)17-7-13(11)19)9-2-4-10(5-3-9)18-15(20)21/h2-8,18H,1H3,(H,20,21)
InChIKeyZWHJNDUYRUWTLD-UHFFFAOYSA-N
XLogP3.98
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.98
H-Bond Donors ≤ 52
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 [4-(5-chloro-1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]carbamic acid?
The IUPAC name of [4-(5-chloro-1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]carbamic acid (CID 90024701) is [4-(5-chloro-1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]carbamic acid.
What is the SMILES notation for [4-(5-chloro-1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]carbamic acid?
The canonical SMILES for [4-(5-chloro-1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]carbamic acid is Cn1cc(-c2ccc(NC(=O)O)cc2)c2cc(Cl)ncc21.
What is the InChIKey of [4-(5-chloro-1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]carbamic acid?
The InChIKey is ZWHJNDUYRUWTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2/c1-19-8-12(11-6-14(16)17-7-13(11)19)9-2-4-10(5-3-9)18-15(20)21/h2-8,18H,1H3,(H,20,21).
What are the key properties of [4-(5-chloro-1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]carbamic acid?
[4-(5-chloro-1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]carbamic acid has a molecular weight of 301.73 g/mol, XLogP of 3.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]carbamic acid is sourced from PubChem (CID 90024701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).