6-[(2S,3S)-2-(aminomethyl)-3-(methylamino)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid

C21H24N4O4 — CID 71284172

About 6-[(2S,3S)-2-(aminomethyl)-3-(methylamino)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid

6-[(2S,3S)-2-(aminomethyl)-3-(methylamino)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 71284172) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 6-[(2S,3S)-2-(aminomethyl)-3-(methylamino)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(2S,3S)-2-(aminomethyl)-3-(methylamino)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
• PubChem CID: 71284172
• Molecular Formula: C21H24N4O4
• Molecular Weight: 396.45 g/mol
• Exact Mass: 396.18
• IUPAC Name: 6-[(2S,3S)-2-(aminomethyl)-3-(methylamino)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
• SMILES: CCc1c(-c2ccc3c(c2)cc2n3C[C@H](CN)[C@@H]2NC)[nH]c(=O)c(C(=O)O)c1O
• InChI: InChI=1S/C21H24N4O4/c1-3-13-17(24-20(27)16(19(13)26)21(28)29)10-4-5-14-11(6-10)7-15-18(23-2)12(8-22)9-25(14)15/h4-7,12,18,23H,3,8-9,22H2,1-2H3,(H,28,29)(H2,24,26,27)/t12-,18-/m0/s1
• InChIKey: HQKLKCCFZFOJON-SGTLLEGYSA-N
• XLogP: 1.81
• TPSA: 133.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.45
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(2S,3S)-2-(aminomethyl)-3-(methylamino)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid?

The IUPAC name of 6-[(2S,3S)-2-(aminomethyl)-3-(methylamino)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid (CID 71284172) is 6-[(2S,3S)-2-(aminomethyl)-3-(methylamino)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[(2S,3S)-2-(aminomethyl)-3-(methylamino)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid?

The canonical SMILES for 6-[(2S,3S)-2-(aminomethyl)-3-(methylamino)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid is CCc1c(-c2ccc3c(c2)cc2n3C[C@H](CN)[C@@H]2NC)[nH]c(=O)c(C(=O)O)c1O.

What is the InChIKey of 6-[(2S,3S)-2-(aminomethyl)-3-(methylamino)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid?

The InChIKey is HQKLKCCFZFOJON-SGTLLEGYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-3-13-17(24-20(27)16(19(13)26)21(28)29)10-4-5-14-11(6-10)7-15-18(23-2)12(8-22)9-25(14)15/h4-7,12,18,23H,3,8-9,22H2,1-2H3,(H,28,29)(H2,24,26,27)/t12-,18-/m0/s1.

What are the key properties of 6-[(2S,3S)-2-(aminomethyl)-3-(methylamino)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid?

6-[(2S,3S)-2-(aminomethyl)-3-(methylamino)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 396.45 g/mol, XLogP of 1.81, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2S,3S)-2-(aminomethyl)-3-(methylamino)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 71284172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).