1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione

C21H19ClN4O3 — CID 59694032

IUPAC1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)C(=O)c2c[nH]c3c(Cl)ccnc23)CCN1C(=O)c1ccccc1
InChIInChI=1S/C21H19ClN4O3/c1-13-12-25(9-10-26(13)20(28)14-5-3-2-4-6-14)21(29)19(27)15-11-24-18-16(22)7-8-23-17(15)18/h2-8,11,13,24H,9-10,12H2,1H3/t13-/m1/s1
InChIKeyGCVBUTCXASKBSB-CYBMUJFWSA-N
MW410.86 g/mol
LogP2.77
Rot. Bonds3

About 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione (PubChem CID 59694032) has the molecular formula C21H19ClN4O3 and a molecular weight of 410.86 g/mol. Its IUPAC name is 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
PubChem CID59694032
Molecular FormulaC21H19ClN4O3
Molecular Weight410.86 g/mol
Exact Mass410.11
IUPAC Name1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)C(=O)c2c[nH]c3c(Cl)ccnc23)CCN1C(=O)c1ccccc1
InChIInChI=1S/C21H19ClN4O3/c1-13-12-25(9-10-26(13)20(28)14-5-3-2-4-6-14)21(29)19(27)15-11-24-18-16(22)7-8-23-17(15)18/h2-8,11,13,24H,9-10,12H2,1H3/t13-/m1/s1
InChIKeyGCVBUTCXASKBSB-CYBMUJFWSA-N
XLogP2.77
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione?
The IUPAC name of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione (CID 59694032) is 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione is C[C@@H]1CN(C(=O)C(=O)c2c[nH]c3c(Cl)ccnc23)CCN1C(=O)c1ccccc1.
What is the InChIKey of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione?
The InChIKey is GCVBUTCXASKBSB-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H19ClN4O3/c1-13-12-25(9-10-26(13)20(28)14-5-3-2-4-6-14)21(29)19(27)15-11-24-18-16(22)7-8-23-17(15)18/h2-8,11,13,24H,9-10,12H2,1H3/t13-/m1/s1.
What are the key properties of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione?
1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione has a molecular weight of 410.86 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione is sourced from PubChem (CID 59694032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).