2-[7-chloro-5-methyl-3-(6-methyl-3-pyridinyl)-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide

C21H20ClN5O2 — CID 10150899

IUPAC2-[7-chloro-5-methyl-3-(6-methyl-3-pyridinyl)-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide
SMILESCc1ccc(-n2nc(CC(=O)N(C)C)c3c4ccc(Cl)cc4n(C)c3c2=O)cn1
InChIInChI=1S/C21H20ClN5O2/c1-12-5-7-14(11-23-12)27-21(29)20-19(16(24-27)10-18(28)25(2)3)15-8-6-13(22)9-17(15)26(20)4/h5-9,11H,10H2,1-4H3
InChIKeyCFVHRWMCJYVCOW-UHFFFAOYSA-N
MW409.88 g/mol
LogP2.86
Rot. Bonds3

About 2-[7-chloro-5-methyl-3-(6-methyl-3-pyridinyl)-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide

2-[7-chloro-5-methyl-3-(6-methyl-3-pyridinyl)-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide (PubChem CID 10150899) has the molecular formula C21H20ClN5O2 and a molecular weight of 409.88 g/mol. Its IUPAC name is 2-[7-chloro-5-methyl-3-(6-methyl-3-pyridinyl)-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[7-chloro-5-methyl-3-(6-methyl-3-pyridinyl)-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide
PubChem CID10150899
Molecular FormulaC21H20ClN5O2
Molecular Weight409.88 g/mol
Exact Mass409.13
IUPAC Name2-[7-chloro-5-methyl-3-(6-methyl-3-pyridinyl)-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide
SMILESCc1ccc(-n2nc(CC(=O)N(C)C)c3c4ccc(Cl)cc4n(C)c3c2=O)cn1
InChIInChI=1S/C21H20ClN5O2/c1-12-5-7-14(11-23-12)27-21(29)20-19(16(24-27)10-18(28)25(2)3)15-8-6-13(22)9-17(15)26(20)4/h5-9,11H,10H2,1-4H3
InChIKeyCFVHRWMCJYVCOW-UHFFFAOYSA-N
XLogP2.86
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-5-methyl-3-(6-methyl-3-pyridinyl)-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[7-chloro-5-methyl-3-(6-methyl-3-pyridinyl)-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide (CID 10150899) is 2-[7-chloro-5-methyl-3-(6-methyl-3-pyridinyl)-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[7-chloro-5-methyl-3-(6-methyl-3-pyridinyl)-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[7-chloro-5-methyl-3-(6-methyl-3-pyridinyl)-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide is Cc1ccc(-n2nc(CC(=O)N(C)C)c3c4ccc(Cl)cc4n(C)c3c2=O)cn1.
What is the InChIKey of 2-[7-chloro-5-methyl-3-(6-methyl-3-pyridinyl)-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide?
The InChIKey is CFVHRWMCJYVCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2/c1-12-5-7-14(11-23-12)27-21(29)20-19(16(24-27)10-18(28)25(2)3)15-8-6-13(22)9-17(15)26(20)4/h5-9,11H,10H2,1-4H3.
What are the key properties of 2-[7-chloro-5-methyl-3-(6-methyl-3-pyridinyl)-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide?
2-[7-chloro-5-methyl-3-(6-methyl-3-pyridinyl)-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide has a molecular weight of 409.88 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-5-methyl-3-(6-methyl-3-pyridinyl)-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 10150899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).