1-[(3,4-dichlorophenyl)methyl]-5-[2-(ethylamino)ethyl]pyrrolo[3,2-c]pyridin-4-one

C18H19Cl2N3O — CID 142600952

IUPAC1-[(3,4-dichlorophenyl)methyl]-5-[2-(ethylamino)ethyl]pyrrolo[3,2-c]pyridin-4-one
SMILESCCNCCn1ccc2c(ccn2Cc2ccc(Cl)c(Cl)c2)c1=O
InChIInChI=1S/C18H19Cl2N3O/c1-2-21-7-10-22-9-6-17-14(18(22)24)5-8-23(17)12-13-3-4-15(19)16(20)11-13/h3-6,8-9,11,21H,2,7,10,12H2,1H3
InChIKeyOXVXJPQPBGXHJG-UHFFFAOYSA-N
MW364.28 g/mol
LogP3.77
Rot. Bonds6

About 1-[(3,4-dichlorophenyl)methyl]-5-[2-(ethylamino)ethyl]pyrrolo[3,2-c]pyridin-4-one

1-[(3,4-dichlorophenyl)methyl]-5-[2-(ethylamino)ethyl]pyrrolo[3,2-c]pyridin-4-one (PubChem CID 142600952) has the molecular formula C18H19Cl2N3O and a molecular weight of 364.28 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-5-[2-(ethylamino)ethyl]pyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-5-[2-(ethylamino)ethyl]pyrrolo[3,2-c]pyridin-4-one
PubChem CID142600952
Molecular FormulaC18H19Cl2N3O
Molecular Weight364.28 g/mol
Exact Mass363.09
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-5-[2-(ethylamino)ethyl]pyrrolo[3,2-c]pyridin-4-one
SMILESCCNCCn1ccc2c(ccn2Cc2ccc(Cl)c(Cl)c2)c1=O
InChIInChI=1S/C18H19Cl2N3O/c1-2-21-7-10-22-9-6-17-14(18(22)24)5-8-23(17)12-13-3-4-15(19)16(20)11-13/h3-6,8-9,11,21H,2,7,10,12H2,1H3
InChIKeyOXVXJPQPBGXHJG-UHFFFAOYSA-N
XLogP3.77
TPSA38.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-5-[2-(ethylamino)ethyl]pyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-5-[2-(ethylamino)ethyl]pyrrolo[3,2-c]pyridin-4-one (CID 142600952) is 1-[(3,4-dichlorophenyl)methyl]-5-[2-(ethylamino)ethyl]pyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-5-[2-(ethylamino)ethyl]pyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-5-[2-(ethylamino)ethyl]pyrrolo[3,2-c]pyridin-4-one is CCNCCn1ccc2c(ccn2Cc2ccc(Cl)c(Cl)c2)c1=O.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-5-[2-(ethylamino)ethyl]pyrrolo[3,2-c]pyridin-4-one?
The InChIKey is OXVXJPQPBGXHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O/c1-2-21-7-10-22-9-6-17-14(18(22)24)5-8-23(17)12-13-3-4-15(19)16(20)11-13/h3-6,8-9,11,21H,2,7,10,12H2,1H3.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-5-[2-(ethylamino)ethyl]pyrrolo[3,2-c]pyridin-4-one?
1-[(3,4-dichlorophenyl)methyl]-5-[2-(ethylamino)ethyl]pyrrolo[3,2-c]pyridin-4-one has a molecular weight of 364.28 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-5-[2-(ethylamino)ethyl]pyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 142600952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).