2-[7-chloro-5-(3-fluoropropyl)-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide

C23H22ClFN4O2 — CID 122188944

IUPAC2-[7-chloro-5-(3-fluoropropyl)-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cc1nn(-c2ccccc2)c(=O)c2c1c1ccc(Cl)cc1n2CCCF
InChIInChI=1S/C23H22ClFN4O2/c1-27(2)20(30)14-18-21-17-10-9-15(24)13-19(17)28(12-6-11-25)22(21)23(31)29(26-18)16-7-4-3-5-8-16/h3-5,7-10,13H,6,11-12,14H2,1-2H3
InChIKeyMOEBBVLCYBQRPU-UHFFFAOYSA-N
MW440.91 g/mol
LogP3.98
Rot. Bonds6

About 2-[7-chloro-5-(3-fluoropropyl)-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide

2-[7-chloro-5-(3-fluoropropyl)-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide (PubChem CID 122188944) has the molecular formula C23H22ClFN4O2 and a molecular weight of 440.91 g/mol. Its IUPAC name is 2-[7-chloro-5-(3-fluoropropyl)-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[7-chloro-5-(3-fluoropropyl)-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide
PubChem CID122188944
Molecular FormulaC23H22ClFN4O2
Molecular Weight440.91 g/mol
Exact Mass440.14
IUPAC Name2-[7-chloro-5-(3-fluoropropyl)-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cc1nn(-c2ccccc2)c(=O)c2c1c1ccc(Cl)cc1n2CCCF
InChIInChI=1S/C23H22ClFN4O2/c1-27(2)20(30)14-18-21-17-10-9-15(24)13-19(17)28(12-6-11-25)22(21)23(31)29(26-18)16-7-4-3-5-8-16/h3-5,7-10,13H,6,11-12,14H2,1-2H3
InChIKeyMOEBBVLCYBQRPU-UHFFFAOYSA-N
XLogP3.98
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(7-Chloro-5-methyl-4-oxo-3-phenyl-4,5-dihydro-3H-pyridazino[4,5-b]indol-1-yl)-N,N-dimethylacetamide
CID 9930560
1-(2-((4-Chlorophenyl)amino)-2-oxoethyl)-N-(1-isopropylpiperidin-4-YL)-1H-indole-2-carboxamide
CID 6540268
1-[2-(4-chlorophenyl)ethyl]-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801009
1-[(3-chlorophenyl)methyl]-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801045
1-{[(3-chlorophenyl)carbamoyl]methyl}-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 23647200
N-[4-[4-(2,3-Dichlorophenyl)piperazin-1-yl]butyl]3,4-dihydropyrazino[1,2-a]indol-1(2H)-one
CID 11712530
1-Benzyl-4-{3-[5-chloro-2-(4-chloro-phenyl)-1-methyl-1H-indol-3-yl]-propionyl}-piperazin-2-one
CID 18669080
1-(3-chlorophenyl)-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801048
1-[(4-chlorophenyl)methyl]-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801076
2-(4-{3-[5-Chloro-2-(4-chloro-phenyl)-1-methyl-1H-indol-3-yl]-propionyl}-piperazin-1-yl)-N-methyl-N-phenyl-acetamide
CID 44334114
[4-(3-chlorophenyl)piperazin-1-yl]-(5-fluoro-1H-indol-2-yl)methanone
CID 4970031
5-methyl-3-(2-oxo-2-piperidin-1-ylethyl)-3,5-dihydro-4H-pyridazino[4,5-b]indol-4-one
CID 6620157

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-5-(3-fluoropropyl)-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[7-chloro-5-(3-fluoropropyl)-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide (CID 122188944) is 2-[7-chloro-5-(3-fluoropropyl)-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[7-chloro-5-(3-fluoropropyl)-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[7-chloro-5-(3-fluoropropyl)-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)Cc1nn(-c2ccccc2)c(=O)c2c1c1ccc(Cl)cc1n2CCCF.
What is the InChIKey of 2-[7-chloro-5-(3-fluoropropyl)-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide?
The InChIKey is MOEBBVLCYBQRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O2/c1-27(2)20(30)14-18-21-17-10-9-15(24)13-19(17)28(12-6-11-25)22(21)23(31)29(26-18)16-7-4-3-5-8-16/h3-5,7-10,13H,6,11-12,14H2,1-2H3.
What are the key properties of 2-[7-chloro-5-(3-fluoropropyl)-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide?
2-[7-chloro-5-(3-fluoropropyl)-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide has a molecular weight of 440.91 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-5-(3-fluoropropyl)-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 122188944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).