3,4-dichloro-2-[1-(4-methoxyphenyl)ethyl]-1H-pyrrolo[3,2-c]pyridine

C16H14Cl2N2O — CID 90004971

IUPAC3,4-dichloro-2-[1-(4-methoxyphenyl)ethyl]-1H-pyrrolo[3,2-c]pyridine
SMILESCOc1ccc(C(C)c2[nH]c3ccnc(Cl)c3c2Cl)cc1
InChIInChI=1S/C16H14Cl2N2O/c1-9(10-3-5-11(21-2)6-4-10)15-14(17)13-12(20-15)7-8-19-16(13)18/h3-9,20H,1-2H3
InChIKeyPTNROYATQAZMQD-UHFFFAOYSA-N
MW321.21 g/mol
LogP5.03
Rot. Bonds3

About 3,4-dichloro-2-[1-(4-methoxyphenyl)ethyl]-1H-pyrrolo[3,2-c]pyridine

3,4-dichloro-2-[1-(4-methoxyphenyl)ethyl]-1H-pyrrolo[3,2-c]pyridine (PubChem CID 90004971) has the molecular formula C16H14Cl2N2O and a molecular weight of 321.21 g/mol. Its IUPAC name is 3,4-dichloro-2-[1-(4-methoxyphenyl)ethyl]-1H-pyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name3,4-dichloro-2-[1-(4-methoxyphenyl)ethyl]-1H-pyrrolo[3,2-c]pyridine
PubChem CID90004971
Molecular FormulaC16H14Cl2N2O
Molecular Weight321.21 g/mol
Exact Mass320.05
IUPAC Name3,4-dichloro-2-[1-(4-methoxyphenyl)ethyl]-1H-pyrrolo[3,2-c]pyridine
SMILESCOc1ccc(C(C)c2[nH]c3ccnc(Cl)c3c2Cl)cc1
InChIInChI=1S/C16H14Cl2N2O/c1-9(10-3-5-11(21-2)6-4-10)15-14(17)13-12(20-15)7-8-19-16(13)18/h3-9,20H,1-2H3
InChIKeyPTNROYATQAZMQD-UHFFFAOYSA-N
XLogP5.03
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.21
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3,4-dichloro-2-[1-(4-methoxyphenyl)ethyl]-1H-pyrrolo[3,2-c]pyridine?
The IUPAC name of 3,4-dichloro-2-[1-(4-methoxyphenyl)ethyl]-1H-pyrrolo[3,2-c]pyridine (CID 90004971) is 3,4-dichloro-2-[1-(4-methoxyphenyl)ethyl]-1H-pyrrolo[3,2-c]pyridine.
What is the SMILES notation for 3,4-dichloro-2-[1-(4-methoxyphenyl)ethyl]-1H-pyrrolo[3,2-c]pyridine?
The canonical SMILES for 3,4-dichloro-2-[1-(4-methoxyphenyl)ethyl]-1H-pyrrolo[3,2-c]pyridine is COc1ccc(C(C)c2[nH]c3ccnc(Cl)c3c2Cl)cc1.
What is the InChIKey of 3,4-dichloro-2-[1-(4-methoxyphenyl)ethyl]-1H-pyrrolo[3,2-c]pyridine?
The InChIKey is PTNROYATQAZMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O/c1-9(10-3-5-11(21-2)6-4-10)15-14(17)13-12(20-15)7-8-19-16(13)18/h3-9,20H,1-2H3.
What are the key properties of 3,4-dichloro-2-[1-(4-methoxyphenyl)ethyl]-1H-pyrrolo[3,2-c]pyridine?
3,4-dichloro-2-[1-(4-methoxyphenyl)ethyl]-1H-pyrrolo[3,2-c]pyridine has a molecular weight of 321.21 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-2-[1-(4-methoxyphenyl)ethyl]-1H-pyrrolo[3,2-c]pyridine is sourced from PubChem (CID 90004971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).