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

C23H24N4O3 — CID 95059123

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

(2S)-N-[2-(3-methoxyphenyl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide (PubChem CID 95059123) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is (2S)-N-[2-(3-methoxyphenyl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[2-(3-methoxyphenyl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
• PubChem CID: 95059123
• Molecular Formula: C23H24N4O3
• Molecular Weight: 404.47 g/mol
• Exact Mass: 404.18
• IUPAC Name: (2S)-N-[2-(3-methoxyphenyl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
• SMILES: COc1cccc(CCNC(=O)[C@H](C)n2c3ccccc3c3cnn(C)c(=O)c32)c1
• InChI: InChI=1S/C23H24N4O3/c1-15(22(28)24-12-11-16-7-6-8-17(13-16)30-3)27-20-10-5-4-9-18(20)19-14-25-26(2)23(29)21(19)27/h4-10,13-15H,11-12H2,1-3H3,(H,24,28)/t15-/m0/s1
• InChIKey: PUMKLVLZYXNPCM-HNNXBMFYSA-N
• XLogP: 2.82
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.47
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(3-methoxyphenyl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide?

The IUPAC name of (2S)-N-[2-(3-methoxyphenyl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide (CID 95059123) is (2S)-N-[2-(3-methoxyphenyl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide.

What is the SMILES notation for (2S)-N-[2-(3-methoxyphenyl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide?

The canonical SMILES for (2S)-N-[2-(3-methoxyphenyl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide is COc1cccc(CCNC(=O)[C@H](C)n2c3ccccc3c3cnn(C)c(=O)c32)c1.

What is the InChIKey of (2S)-N-[2-(3-methoxyphenyl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide?

The InChIKey is PUMKLVLZYXNPCM-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-15(22(28)24-12-11-16-7-6-8-17(13-16)30-3)27-20-10-5-4-9-18(20)19-14-25-26(2)23(29)21(19)27/h4-10,13-15H,11-12H2,1-3H3,(H,24,28)/t15-/m0/s1.

What are the key properties of (2S)-N-[2-(3-methoxyphenyl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide?

(2S)-N-[2-(3-methoxyphenyl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide has a molecular weight of 404.47 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-(3-methoxyphenyl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide is sourced from PubChem (CID 95059123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).