1-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(cyclohexatrienecarbonyl)piperazin-1-yl]ethane-1,2-dione

C20H15BrClN4O3+ — CID 59279404

IUPAC1-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(cyclohexatrienecarbonyl)piperazin-1-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)C2=CC=[C+]C=C2)CC1)c1c[nH]c2c(Br)ncc(Cl)c12
InChIInChI=1S/C20H14BrClN4O3/c21-18-16-15(14(22)11-24-18)13(10-23-16)17(27)20(29)26-8-6-25(7-9-26)19(28)12-4-2-1-3-5-12/h2-5,10-11H,6-9H2/p+1
InChIKeyMLSGZAKGGDZHKH-UHFFFAOYSA-O
MW474.72 g/mol
LogP2.69
Rot. Bonds3

About 1-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(cyclohexatrienecarbonyl)piperazin-1-yl]ethane-1,2-dione

1-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(cyclohexatrienecarbonyl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 59279404) has the molecular formula C20H15BrClN4O3+ and a molecular weight of 474.72 g/mol. Its IUPAC name is 1-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(cyclohexatrienecarbonyl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(cyclohexatrienecarbonyl)piperazin-1-yl]ethane-1,2-dione
PubChem CID59279404
Molecular FormulaC20H15BrClN4O3+
Molecular Weight474.72 g/mol
Exact Mass473.00
IUPAC Name1-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(cyclohexatrienecarbonyl)piperazin-1-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)C2=CC=[C+]C=C2)CC1)c1c[nH]c2c(Br)ncc(Cl)c12
InChIInChI=1S/C20H14BrClN4O3/c21-18-16-15(14(22)11-24-18)13(10-23-16)17(27)20(29)26-8-6-25(7-9-26)19(28)12-4-2-1-3-5-12/h2-5,10-11H,6-9H2/p+1
InChIKeyMLSGZAKGGDZHKH-UHFFFAOYSA-O
XLogP2.69
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.72
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(cyclohexatrienecarbonyl)piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(cyclohexatrienecarbonyl)piperazin-1-yl]ethane-1,2-dione (CID 59279404) is 1-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(cyclohexatrienecarbonyl)piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(cyclohexatrienecarbonyl)piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(cyclohexatrienecarbonyl)piperazin-1-yl]ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)C2=CC=[C+]C=C2)CC1)c1c[nH]c2c(Br)ncc(Cl)c12.
What is the InChIKey of 1-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(cyclohexatrienecarbonyl)piperazin-1-yl]ethane-1,2-dione?
The InChIKey is MLSGZAKGGDZHKH-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H14BrClN4O3/c21-18-16-15(14(22)11-24-18)13(10-23-16)17(27)20(29)26-8-6-25(7-9-26)19(28)12-4-2-1-3-5-12/h2-5,10-11H,6-9H2/p+1.
What are the key properties of 1-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(cyclohexatrienecarbonyl)piperazin-1-yl]ethane-1,2-dione?
1-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(cyclohexatrienecarbonyl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 474.72 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(cyclohexatrienecarbonyl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 59279404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).