4-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-4-oxobutanoic acid

C20H21N5O4 — CID 155662444

About 4-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-4-oxobutanoic acid

4-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-4-oxobutanoic acid (PubChem CID 155662444) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is 4-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-4-oxobutanoic acid
• PubChem CID: 155662444
• Molecular Formula: C20H21N5O4
• Molecular Weight: 395.42 g/mol
• Exact Mass: 395.16
• IUPAC Name: 4-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)NCc1n[nH]c2c1CN(C(=O)c1cc3ccccc3[nH]1)CC2
• InChI: InChI=1S/C20H21N5O4/c26-18(5-6-19(27)28)21-10-17-13-11-25(8-7-15(13)23-24-17)20(29)16-9-12-3-1-2-4-14(12)22-16/h1-4,9,22H,5-8,10-11H2,(H,21,26)(H,23,24)(H,27,28)
• InChIKey: JVSKWALHGZJBKE-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 131.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.42
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-4-oxobutanoic acid?

The IUPAC name of 4-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-4-oxobutanoic acid (CID 155662444) is 4-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NCc1n[nH]c2c1CN(C(=O)c1cc3ccccc3[nH]1)CC2.

What is the InChIKey of 4-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-4-oxobutanoic acid?

The InChIKey is JVSKWALHGZJBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c26-18(5-6-19(27)28)21-10-17-13-11-25(8-7-15(13)23-24-17)20(29)16-9-12-3-1-2-4-14(12)22-16/h1-4,9,22H,5-8,10-11H2,(H,21,26)(H,23,24)(H,27,28).

What are the key properties of 4-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-4-oxobutanoic acid?

4-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-4-oxobutanoic acid has a molecular weight of 395.42 g/mol, XLogP of 1.57, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 155662444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).