N-[2-[[2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]-ethylamino]ethyl]-N-methylbenzamide

C21H20BrClN4O3 — CID 89080650

IUPACN-[2-[[2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]-ethylamino]ethyl]-N-methylbenzamide
SMILESCCN(CCN(C)C(=O)c1ccccc1)C(=O)C(=O)c1c[nH]c2c(Br)ncc(Cl)c12
InChIInChI=1S/C21H20BrClN4O3/c1-3-27(10-9-26(2)20(29)13-7-5-4-6-8-13)21(30)18(28)14-11-24-17-16(14)15(23)12-25-19(17)22/h4-8,11-12,24H,3,9-10H2,1-2H3
InChIKeyVJQYZFHAIAICOW-UHFFFAOYSA-N
MW491.77 g/mol
LogP3.78
Rot. Bonds7

About N-[2-[[2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]-ethylamino]ethyl]-N-methylbenzamide

N-[2-[[2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]-ethylamino]ethyl]-N-methylbenzamide (PubChem CID 89080650) has the molecular formula C21H20BrClN4O3 and a molecular weight of 491.77 g/mol. Its IUPAC name is N-[2-[[2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]-ethylamino]ethyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]-ethylamino]ethyl]-N-methylbenzamide
PubChem CID89080650
Molecular FormulaC21H20BrClN4O3
Molecular Weight491.77 g/mol
Exact Mass490.04
IUPAC NameN-[2-[[2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]-ethylamino]ethyl]-N-methylbenzamide
SMILESCCN(CCN(C)C(=O)c1ccccc1)C(=O)C(=O)c1c[nH]c2c(Br)ncc(Cl)c12
InChIInChI=1S/C21H20BrClN4O3/c1-3-27(10-9-26(2)20(29)13-7-5-4-6-8-13)21(30)18(28)14-11-24-17-16(14)15(23)12-25-19(17)22/h4-8,11-12,24H,3,9-10H2,1-2H3
InChIKeyVJQYZFHAIAICOW-UHFFFAOYSA-N
XLogP3.78
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.77
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]-ethylamino]ethyl]-N-methylbenzamide?
The IUPAC name of N-[2-[[2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]-ethylamino]ethyl]-N-methylbenzamide (CID 89080650) is N-[2-[[2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]-ethylamino]ethyl]-N-methylbenzamide.
What is the SMILES notation for N-[2-[[2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]-ethylamino]ethyl]-N-methylbenzamide?
The canonical SMILES for N-[2-[[2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]-ethylamino]ethyl]-N-methylbenzamide is CCN(CCN(C)C(=O)c1ccccc1)C(=O)C(=O)c1c[nH]c2c(Br)ncc(Cl)c12.
What is the InChIKey of N-[2-[[2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]-ethylamino]ethyl]-N-methylbenzamide?
The InChIKey is VJQYZFHAIAICOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrClN4O3/c1-3-27(10-9-26(2)20(29)13-7-5-4-6-8-13)21(30)18(28)14-11-24-17-16(14)15(23)12-25-19(17)22/h4-8,11-12,24H,3,9-10H2,1-2H3.
What are the key properties of N-[2-[[2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]-ethylamino]ethyl]-N-methylbenzamide?
N-[2-[[2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]-ethylamino]ethyl]-N-methylbenzamide has a molecular weight of 491.77 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]-ethylamino]ethyl]-N-methylbenzamide is sourced from PubChem (CID 89080650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).