(2R)-N-butyl-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)propanamide

C17H20N4O2 — CID 92668774

IUPAC(2R)-N-butyl-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)propanamide
SMILESCCCCNC(=O)[C@@H](C)n1c2ccccc2c2cn[nH]c(=O)c21
InChIInChI=1S/C17H20N4O2/c1-3-4-9-18-16(22)11(2)21-14-8-6-5-7-12(14)13-10-19-20-17(23)15(13)21/h5-8,10-11H,3-4,9H2,1-2H3,(H,18,22)(H,20,23)/t11-/m1/s1
InChIKeyHSPDSQJSDMRZNH-LLVKDONJSA-N
MW312.37 g/mol
LogP2.36
Rot. Bonds5

About (2R)-N-butyl-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)propanamide

(2R)-N-butyl-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)propanamide (PubChem CID 92668774) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is (2R)-N-butyl-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-butyl-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)propanamide
PubChem CID92668774
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name(2R)-N-butyl-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)propanamide
SMILESCCCCNC(=O)[C@@H](C)n1c2ccccc2c2cn[nH]c(=O)c21
InChIInChI=1S/C17H20N4O2/c1-3-4-9-18-16(22)11(2)21-14-8-6-5-7-12(14)13-10-19-20-17(23)15(13)21/h5-8,10-11H,3-4,9H2,1-2H3,(H,18,22)(H,20,23)/t11-/m1/s1
InChIKeyHSPDSQJSDMRZNH-LLVKDONJSA-N
XLogP2.36
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[(3-chlorophenyl)methyl]-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)propanamide
CID 92668715
2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)-N-propan-2-ylbutanamide
CID 56685897
(2S)-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide
CID 92668811
(2R)-N-(4-methylcyclohexyl)-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide
CID 92668803
N-(3-methoxypropyl)-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)acetamide
CID 53207412
(2S)-2-carbazol-9-yl-N-(2-trimethoxysilylethyl)propanamide
CID 58608771
(2R)-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
CID 95064603
5-methyl-3H-pyridazino[4,5-b]indol-4-one
CID 3056946
(2R)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[(2-methylphenyl)methyl]propanamide
CID 95064644
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(2-morpholin-4-ylethyl)propanamide
CID 53207440
N-[3-(4-methylpiperazin-1-yl)propyl]-4-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide
CID 20892927
N-[(4-ethoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
CID 53055069

Frequently Asked Questions

What is the IUPAC name of (2R)-N-butyl-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)propanamide?
The IUPAC name of (2R)-N-butyl-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)propanamide (CID 92668774) is (2R)-N-butyl-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)propanamide.
What is the SMILES notation for (2R)-N-butyl-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)propanamide?
The canonical SMILES for (2R)-N-butyl-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)propanamide is CCCCNC(=O)[C@@H](C)n1c2ccccc2c2cn[nH]c(=O)c21.
What is the InChIKey of (2R)-N-butyl-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)propanamide?
The InChIKey is HSPDSQJSDMRZNH-LLVKDONJSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-3-4-9-18-16(22)11(2)21-14-8-6-5-7-12(14)13-10-19-20-17(23)15(13)21/h5-8,10-11H,3-4,9H2,1-2H3,(H,18,22)(H,20,23)/t11-/m1/s1.
What are the key properties of (2R)-N-butyl-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)propanamide?
(2R)-N-butyl-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)propanamide has a molecular weight of 312.37 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-butyl-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)propanamide is sourced from PubChem (CID 92668774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).