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

C24H26N4O3 — CID 53055029

IUPACN-[(4-ethoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
SMILESCCOc1ccc(CNC(=O)C(CC)n2c3ccccc3c3cnn(C)c(=O)c32)cc1
InChIInChI=1S/C24H26N4O3/c1-4-20(23(29)25-14-16-10-12-17(13-11-16)31-5-2)28-21-9-7-6-8-18(21)19-15-26-27(3)24(30)22(19)28/h6-13,15,20H,4-5,14H2,1-3H3,(H,25,29)
InChIKeyJQHYXBNVFLKATB-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.55
Rot. Bonds7

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

N-[(4-ethoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide (PubChem CID 53055029) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
PubChem CID53055029
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC NameN-[(4-ethoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
SMILESCCOc1ccc(CNC(=O)C(CC)n2c3ccccc3c3cnn(C)c(=O)c32)cc1
InChIInChI=1S/C24H26N4O3/c1-4-20(23(29)25-14-16-10-12-17(13-11-16)31-5-2)28-21-9-7-6-8-18(21)19-15-26-27(3)24(30)22(19)28/h6-13,15,20H,4-5,14H2,1-3H3,(H,25,29)
InChIKeyJQHYXBNVFLKATB-UHFFFAOYSA-N
XLogP3.55
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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)propanamide
CID 53055069
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
(2S)-N-[2-(4-chlorophenyl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 95059393
N-[(2,3-dimethoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 53055027
(2R)-N-cyclopropyl-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 95059426
(2R)-N-cyclooctyl-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 95064515
(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-[2-(azepan-1-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 95059630
(2S)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(2-piperidin-1-ylethyl)butanamide
CID 95064518

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide?
The IUPAC name of N-[(4-ethoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide (CID 53055029) is N-[(4-ethoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide.
What is the SMILES notation for N-[(4-ethoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide?
The canonical SMILES for N-[(4-ethoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide is CCOc1ccc(CNC(=O)C(CC)n2c3ccccc3c3cnn(C)c(=O)c32)cc1.
What is the InChIKey of N-[(4-ethoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide?
The InChIKey is JQHYXBNVFLKATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-4-20(23(29)25-14-16-10-12-17(13-11-16)31-5-2)28-21-9-7-6-8-18(21)19-15-26-27(3)24(30)22(19)28/h6-13,15,20H,4-5,14H2,1-3H3,(H,25,29).
What are the key properties of N-[(4-ethoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide?
N-[(4-ethoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide has a molecular weight of 418.50 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide is sourced from PubChem (CID 53055029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).