(2S)-N-[2-(4-chlorophenyl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide

C23H23ClN4O2 — CID 95059393

IUPAC(2S)-N-[2-(4-chlorophenyl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
SMILESCC[C@@H](C(=O)NCCc1ccc(Cl)cc1)n1c2ccccc2c2cnn(C)c(=O)c21
InChIInChI=1S/C23H23ClN4O2/c1-3-19(22(29)25-13-12-15-8-10-16(24)11-9-15)28-20-7-5-4-6-17(20)18-14-26-27(2)23(30)21(18)28/h4-11,14,19H,3,12-13H2,1-2H3,(H,25,29)/t19-/m0/s1
InChIKeyLEURQQOJLXILTF-IBGZPJMESA-N
MW422.92 g/mol
LogP3.85
Rot. Bonds6

About (2S)-N-[2-(4-chlorophenyl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide

(2S)-N-[2-(4-chlorophenyl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide (PubChem CID 95059393) has the molecular formula C23H23ClN4O2 and a molecular weight of 422.92 g/mol. Its IUPAC name is (2S)-N-[2-(4-chlorophenyl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide.

Molecular Properties

Compound Name(2S)-N-[2-(4-chlorophenyl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
PubChem CID95059393
Molecular FormulaC23H23ClN4O2
Molecular Weight422.92 g/mol
Exact Mass422.15
IUPAC Name(2S)-N-[2-(4-chlorophenyl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
SMILESCC[C@@H](C(=O)NCCc1ccc(Cl)cc1)n1c2ccccc2c2cnn(C)c(=O)c21
InChIInChI=1S/C23H23ClN4O2/c1-3-19(22(29)25-13-12-15-8-10-16(24)11-9-15)28-20-7-5-4-6-17(20)18-14-26-27(2)23(30)21(18)28/h4-11,14,19H,3,12-13H2,1-2H3,(H,25,29)/t19-/m0/s1
InChIKeyLEURQQOJLXILTF-IBGZPJMESA-N
XLogP3.85
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(2-phenylethyl)butanamide
CID 53044114
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[2-(4-methylphenyl)ethyl]butanamide
CID 53044116
(2R)-N-[2-(3-methoxyphenyl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 95059132
(2R)-N-[2-(furan-2-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 95064558
(2S)-N-[(4-methoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 95059407
N-[(4-ethoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 53055029
(2R)-N-cyclopropyl-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 95059426
(2S)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(2-piperidin-1-ylethyl)butanamide
CID 95064518
(2S)-N-[2-(azepan-1-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 95059630
(2R)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(3-propylsulfanylpropyl)butanamide
CID 95059646
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
CID 53044136
(2R)-N-cyclooctyl-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 95064515

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(4-chlorophenyl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide?
The IUPAC name of (2S)-N-[2-(4-chlorophenyl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide (CID 95059393) is (2S)-N-[2-(4-chlorophenyl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide.
What is the SMILES notation for (2S)-N-[2-(4-chlorophenyl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide?
The canonical SMILES for (2S)-N-[2-(4-chlorophenyl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide is CC[C@@H](C(=O)NCCc1ccc(Cl)cc1)n1c2ccccc2c2cnn(C)c(=O)c21.
What is the InChIKey of (2S)-N-[2-(4-chlorophenyl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide?
The InChIKey is LEURQQOJLXILTF-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23ClN4O2/c1-3-19(22(29)25-13-12-15-8-10-16(24)11-9-15)28-20-7-5-4-6-17(20)18-14-26-27(2)23(30)21(18)28/h4-11,14,19H,3,12-13H2,1-2H3,(H,25,29)/t19-/m0/s1.
What are the key properties of (2S)-N-[2-(4-chlorophenyl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide?
(2S)-N-[2-(4-chlorophenyl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide has a molecular weight of 422.92 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(4-chlorophenyl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide is sourced from PubChem (CID 95059393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).