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

C23H24N4O3 — CID 95059407

IUPAC(2S)-N-[(4-methoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
SMILESCC[C@@H](C(=O)NCc1ccc(OC)cc1)n1c2ccccc2c2cnn(C)c(=O)c21
InChIInChI=1S/C23H24N4O3/c1-4-19(22(28)24-13-15-9-11-16(30-3)12-10-15)27-20-8-6-5-7-17(20)18-14-25-26(2)23(29)21(18)27/h5-12,14,19H,4,13H2,1-3H3,(H,24,28)/t19-/m0/s1
InChIKeyCJVUEDNIHMOBMJ-IBGZPJMESA-N
MW404.47 g/mol
LogP3.16
Rot. Bonds6

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

(2S)-N-[(4-methoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide (PubChem CID 95059407) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is (2S)-N-[(4-methoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide.

Molecular Properties

Compound Name(2S)-N-[(4-methoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
PubChem CID95059407
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name(2S)-N-[(4-methoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
SMILESCC[C@@H](C(=O)NCc1ccc(OC)cc1)n1c2ccccc2c2cnn(C)c(=O)c21
InChIInChI=1S/C23H24N4O3/c1-4-19(22(28)24-13-15-9-11-16(30-3)12-10-15)27-20-8-6-5-7-17(20)18-14-25-26(2)23(29)21(18)27/h5-12,14,19H,4,13H2,1-3H3,(H,24,28)/t19-/m0/s1
InChIKeyCJVUEDNIHMOBMJ-IBGZPJMESA-N
XLogP3.16
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-ethoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 53055029
(2R)-N-[2-(3-methoxyphenyl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 95059132
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
N-[(4-ethoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
CID 53055069
(2S)-N-[2-(4-chlorophenyl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 95059393
(2R)-N-cyclopropyl-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 95059426
(2R)-N-[2-(furan-2-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 95064558
(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)-N-cyclooctyl-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 95064515
(2R)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(3-propylsulfanylpropyl)butanamide
CID 95059646

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-methoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide?
The IUPAC name of (2S)-N-[(4-methoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide (CID 95059407) is (2S)-N-[(4-methoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide.
What is the SMILES notation for (2S)-N-[(4-methoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide?
The canonical SMILES for (2S)-N-[(4-methoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide is CC[C@@H](C(=O)NCc1ccc(OC)cc1)n1c2ccccc2c2cnn(C)c(=O)c21.
What is the InChIKey of (2S)-N-[(4-methoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide?
The InChIKey is CJVUEDNIHMOBMJ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H24N4O3/c1-4-19(22(28)24-13-15-9-11-16(30-3)12-10-15)27-20-8-6-5-7-17(20)18-14-25-26(2)23(29)21(18)27/h5-12,14,19H,4,13H2,1-3H3,(H,24,28)/t19-/m0/s1.
What are the key properties of (2S)-N-[(4-methoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide?
(2S)-N-[(4-methoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide has a molecular weight of 404.47 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-methoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide is sourced from PubChem (CID 95059407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).