2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanoic acid

C14H13N3O3 — CID 6623394

IUPAC2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanoic acid
SMILESCC(C(=O)O)n1c2ccccc2c2cnn(C)c(=O)c21
InChIInChI=1S/C14H13N3O3/c1-8(14(19)20)17-11-6-4-3-5-9(11)10-7-15-16(2)13(18)12(10)17/h3-8H,1-2H3,(H,19,20)
InChIKeyMZECCQZVWLELKR-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.53
Rot. Bonds2

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

2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanoic acid (PubChem CID 6623394) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanoic acid
PubChem CID6623394
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanoic acid
SMILESCC(C(=O)O)n1c2ccccc2c2cnn(C)c(=O)c21
InChIInChI=1S/C14H13N3O3/c1-8(14(19)20)17-11-6-4-3-5-9(11)10-7-15-16(2)13(18)12(10)17/h3-8H,1-2H3,(H,19,20)
InChIKeyMZECCQZVWLELKR-UHFFFAOYSA-N
XLogP1.53
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-5-(1-oxo-1-piperidin-1-ylpropan-2-yl)pyridazino[4,5-b]indol-4-one
CID 6623617
(2R)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[(2-methylphenyl)methyl]propanamide
CID 95064644
N-[(2-fluorophenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
CID 53055058
3-methyl-5-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]pyridazino[4,5-b]indol-4-one
CID 53043794
2-(5-methyl-4-oxopyridazino[4,5-b]indol-3-yl)propanoic acid
CID 53212538
5-[1-[4-(4-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylpyridazino[4,5-b]indol-4-one
CID 53043993
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(2-morpholin-4-ylethyl)propanamide
CID 53207440
5-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylpyridazino[4,5-b]indol-4-one
CID 95059221
(2S)-N-[(3-bromophenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
CID 95064642
(2S)-N-[(2S)-1-(furan-2-yl)propan-2-yl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
CID 95064601
N-[(4-ethoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
CID 53055069
N-[1-(furan-2-yl)propan-2-yl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
CID 53055052

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanoic acid?
The IUPAC name of 2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanoic acid (CID 6623394) is 2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanoic acid.
What is the SMILES notation for 2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanoic acid?
The canonical SMILES for 2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanoic acid is CC(C(=O)O)n1c2ccccc2c2cnn(C)c(=O)c21.
What is the InChIKey of 2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanoic acid?
The InChIKey is MZECCQZVWLELKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-8(14(19)20)17-11-6-4-3-5-9(11)10-7-15-16(2)13(18)12(10)17/h3-8H,1-2H3,(H,19,20).
What are the key properties of 2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanoic acid?
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanoic acid has a molecular weight of 271.28 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanoic acid is sourced from PubChem (CID 6623394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).