methyl 2-[5-[(3-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetate

C20H16ClN3O3 — CID 6623251

IUPACmethyl 2-[5-[(3-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetate
SMILESCOC(=O)Cn1ncc2c3ccccc3n(Cc3cccc(Cl)c3)c2c1=O
InChIInChI=1S/C20H16ClN3O3/c1-27-18(25)12-24-20(26)19-16(10-22-24)15-7-2-3-8-17(15)23(19)11-13-5-4-6-14(21)9-13/h2-10H,11-12H2,1H3
InChIKeyHLCFDKWAVCKNQI-UHFFFAOYSA-N
MW381.82 g/mol
LogP3.23
Rot. Bonds4

About methyl 2-[5-[(3-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetate

methyl 2-[5-[(3-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetate (PubChem CID 6623251) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is methyl 2-[5-[(3-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[(3-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetate
PubChem CID6623251
Molecular FormulaC20H16ClN3O3
Molecular Weight381.82 g/mol
Exact Mass381.09
IUPAC Namemethyl 2-[5-[(3-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetate
SMILESCOC(=O)Cn1ncc2c3ccccc3n(Cc3cccc(Cl)c3)c2c1=O
InChIInChI=1S/C20H16ClN3O3/c1-27-18(25)12-24-20(26)19-16(10-22-24)15-7-2-3-8-17(15)23(19)11-13-5-4-6-14(21)9-13/h2-10H,11-12H2,1H3
InChIKeyHLCFDKWAVCKNQI-UHFFFAOYSA-N
XLogP3.23
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[(3-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-methylacetamide
CID 20892279
N-benzyl-2-[5-[(3-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide
CID 20892257
2-[5-[(3-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-cyclopentylacetamide
CID 20892259
5-[(3-chlorophenyl)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)pyridazino[4,5-b]indol-4-one
CID 20892251
N-butan-2-yl-2-[5-[(4-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide
CID 20892227
2-[5-[(4-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(4-phenylbutan-2-yl)acetamide
CID 20892242
2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(2,4-dimethoxyphenyl)acetamide
CID 20891948
2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 20891977
2-[5-[(4-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 20892238
N-benzyl-2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide
CID 20892126
methyl 2-[7-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]acetate
CID 95797242
2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(4-methylcyclohexyl)acetamide
CID 6623641

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(3-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetate?
The IUPAC name of methyl 2-[5-[(3-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetate (CID 6623251) is methyl 2-[5-[(3-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-[(3-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetate?
The canonical SMILES for methyl 2-[5-[(3-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetate is COC(=O)Cn1ncc2c3ccccc3n(Cc3cccc(Cl)c3)c2c1=O.
What is the InChIKey of methyl 2-[5-[(3-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetate?
The InChIKey is HLCFDKWAVCKNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c1-27-18(25)12-24-20(26)19-16(10-22-24)15-7-2-3-8-17(15)23(19)11-13-5-4-6-14(21)9-13/h2-10H,11-12H2,1H3.
What are the key properties of methyl 2-[5-[(3-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetate?
methyl 2-[5-[(3-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetate has a molecular weight of 381.82 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(3-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetate is sourced from PubChem (CID 6623251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).