3-acetyl-1-[(4-amino-2-chlorophenyl)methyl]-2-propylpyrrolo[2,3-b]pyridine-6-carboxamide

C20H21ClN4O2 — CID 139765138

IUPAC3-acetyl-1-[(4-amino-2-chlorophenyl)methyl]-2-propylpyrrolo[2,3-b]pyridine-6-carboxamide
SMILESCCCc1c(C(C)=O)c2ccc(C(N)=O)nc2n1Cc1ccc(N)cc1Cl
InChIInChI=1S/C20H21ClN4O2/c1-3-4-17-18(11(2)26)14-7-8-16(19(23)27)24-20(14)25(17)10-12-5-6-13(22)9-15(12)21/h5-9H,3-4,10,22H2,1-2H3,(H2,23,27)
InChIKeyJNCHSHZIUAJEDG-UHFFFAOYSA-N
MW384.87 g/mol
LogP3.57
Rot. Bonds6

About 3-acetyl-1-[(4-amino-2-chlorophenyl)methyl]-2-propylpyrrolo[2,3-b]pyridine-6-carboxamide

3-acetyl-1-[(4-amino-2-chlorophenyl)methyl]-2-propylpyrrolo[2,3-b]pyridine-6-carboxamide (PubChem CID 139765138) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is 3-acetyl-1-[(4-amino-2-chlorophenyl)methyl]-2-propylpyrrolo[2,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-acetyl-1-[(4-amino-2-chlorophenyl)methyl]-2-propylpyrrolo[2,3-b]pyridine-6-carboxamide
PubChem CID139765138
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC Name3-acetyl-1-[(4-amino-2-chlorophenyl)methyl]-2-propylpyrrolo[2,3-b]pyridine-6-carboxamide
SMILESCCCc1c(C(C)=O)c2ccc(C(N)=O)nc2n1Cc1ccc(N)cc1Cl
InChIInChI=1S/C20H21ClN4O2/c1-3-4-17-18(11(2)26)14-7-8-16(19(23)27)24-20(14)25(17)10-12-5-6-13(22)9-15(12)21/h5-9H,3-4,10,22H2,1-2H3,(H2,23,27)
InChIKeyJNCHSHZIUAJEDG-UHFFFAOYSA-N
XLogP3.57
TPSA104.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[(4-amino-2-chlorophenyl)methyl]-2-propylpyrrolo[2,3-b]pyridine-6-carboxamide?
The IUPAC name of 3-acetyl-1-[(4-amino-2-chlorophenyl)methyl]-2-propylpyrrolo[2,3-b]pyridine-6-carboxamide (CID 139765138) is 3-acetyl-1-[(4-amino-2-chlorophenyl)methyl]-2-propylpyrrolo[2,3-b]pyridine-6-carboxamide.
What is the SMILES notation for 3-acetyl-1-[(4-amino-2-chlorophenyl)methyl]-2-propylpyrrolo[2,3-b]pyridine-6-carboxamide?
The canonical SMILES for 3-acetyl-1-[(4-amino-2-chlorophenyl)methyl]-2-propylpyrrolo[2,3-b]pyridine-6-carboxamide is CCCc1c(C(C)=O)c2ccc(C(N)=O)nc2n1Cc1ccc(N)cc1Cl.
What is the InChIKey of 3-acetyl-1-[(4-amino-2-chlorophenyl)methyl]-2-propylpyrrolo[2,3-b]pyridine-6-carboxamide?
The InChIKey is JNCHSHZIUAJEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c1-3-4-17-18(11(2)26)14-7-8-16(19(23)27)24-20(14)25(17)10-12-5-6-13(22)9-15(12)21/h5-9H,3-4,10,22H2,1-2H3,(H2,23,27).
What are the key properties of 3-acetyl-1-[(4-amino-2-chlorophenyl)methyl]-2-propylpyrrolo[2,3-b]pyridine-6-carboxamide?
3-acetyl-1-[(4-amino-2-chlorophenyl)methyl]-2-propylpyrrolo[2,3-b]pyridine-6-carboxamide has a molecular weight of 384.87 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-[(4-amino-2-chlorophenyl)methyl]-2-propylpyrrolo[2,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 139765138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).