1-[5-chloro-3-(1H-pyrrol-2-yl)pyridazino[3,4-b]indol-9-yl]ethanone

C16H11ClN4O — CID 118713557

IUPAC1-[5-chloro-3-(1H-pyrrol-2-yl)pyridazino[3,4-b]indol-9-yl]ethanone
SMILESCC(=O)n1c2cccc(Cl)c2c2cc(-c3ccc[nH]3)nnc21
InChIInChI=1S/C16H11ClN4O/c1-9(22)21-14-6-2-4-11(17)15(14)10-8-13(19-20-16(10)21)12-5-3-7-18-12/h2-8,18H,1H3
InChIKeyVHFMVBQJYLFAQB-UHFFFAOYSA-N
MW310.74 g/mol
LogP3.89
Rot. Bonds1

About 1-[5-chloro-3-(1H-pyrrol-2-yl)pyridazino[3,4-b]indol-9-yl]ethanone

1-[5-chloro-3-(1H-pyrrol-2-yl)pyridazino[3,4-b]indol-9-yl]ethanone (PubChem CID 118713557) has the molecular formula C16H11ClN4O and a molecular weight of 310.74 g/mol. Its IUPAC name is 1-[5-chloro-3-(1H-pyrrol-2-yl)pyridazino[3,4-b]indol-9-yl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-3-(1H-pyrrol-2-yl)pyridazino[3,4-b]indol-9-yl]ethanone
PubChem CID118713557
Molecular FormulaC16H11ClN4O
Molecular Weight310.74 g/mol
Exact Mass310.06
IUPAC Name1-[5-chloro-3-(1H-pyrrol-2-yl)pyridazino[3,4-b]indol-9-yl]ethanone
SMILESCC(=O)n1c2cccc(Cl)c2c2cc(-c3ccc[nH]3)nnc21
InChIInChI=1S/C16H11ClN4O/c1-9(22)21-14-6-2-4-11(17)15(14)10-8-13(19-20-16(10)21)12-5-3-7-18-12/h2-8,18H,1H3
InChIKeyVHFMVBQJYLFAQB-UHFFFAOYSA-N
XLogP3.89
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chloro-1H-indol-2-yl)-1-isopropyl-pyrazolo[3,4-d]pyrimidin-4-amine
CID 135998453
2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-phenyl-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]ethyl]acetamide
CID 23648233
(R)-N-(1-(5-(2-(1H-indol-3-yl)ethyl)-4-methyl-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-amino-2-methylpropanamide
CID 16113583
(R)-2-amino-N-(1-(5-benzyl-4-(pyridin-2-ylmethyl)-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-methylpropanamide
CID 16114183
2-amino-N-((R)-1-(5-benzyl-4-hexyl-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-methylpropanamide
CID 16204226
N-((R)-1-(4-(3,4-dichlorobenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-amino-2-methylpropanamide
CID 16204237
(R)-2-amino-N-(1-(5-phenethyl-4-(pyridin-2-ylmethyl)-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-methylpropanamide
CID 16204433
1-(2-chlorophenyl)-3-(3-(1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-3-yl)phenyl)urea
CID 44587531
1-(3-chlorophenyl)-3-(3-(1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-3-yl)phenyl)urea
CID 44587551
1-(4-chloro-3-(trifluoromethyl)phenyl)-3-(3-(1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-3-yl)phenyl)urea
CID 44587582
3-chloro-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
CID 54766320
6-chloro-3-(1H-indol-5-yl)imidazo[1,2-b]pyridazine
CID 90388565

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-3-(1H-pyrrol-2-yl)pyridazino[3,4-b]indol-9-yl]ethanone?
The IUPAC name of 1-[5-chloro-3-(1H-pyrrol-2-yl)pyridazino[3,4-b]indol-9-yl]ethanone (CID 118713557) is 1-[5-chloro-3-(1H-pyrrol-2-yl)pyridazino[3,4-b]indol-9-yl]ethanone.
What is the SMILES notation for 1-[5-chloro-3-(1H-pyrrol-2-yl)pyridazino[3,4-b]indol-9-yl]ethanone?
The canonical SMILES for 1-[5-chloro-3-(1H-pyrrol-2-yl)pyridazino[3,4-b]indol-9-yl]ethanone is CC(=O)n1c2cccc(Cl)c2c2cc(-c3ccc[nH]3)nnc21.
What is the InChIKey of 1-[5-chloro-3-(1H-pyrrol-2-yl)pyridazino[3,4-b]indol-9-yl]ethanone?
The InChIKey is VHFMVBQJYLFAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O/c1-9(22)21-14-6-2-4-11(17)15(14)10-8-13(19-20-16(10)21)12-5-3-7-18-12/h2-8,18H,1H3.
What are the key properties of 1-[5-chloro-3-(1H-pyrrol-2-yl)pyridazino[3,4-b]indol-9-yl]ethanone?
1-[5-chloro-3-(1H-pyrrol-2-yl)pyridazino[3,4-b]indol-9-yl]ethanone has a molecular weight of 310.74 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-3-(1H-pyrrol-2-yl)pyridazino[3,4-b]indol-9-yl]ethanone is sourced from PubChem (CID 118713557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).