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

C24H28N6O5 — CID 155662454

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

3-[[4-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-4-oxobutanoyl]-methylamino]propanoic acid (PubChem CID 155662454) has the molecular formula C24H28N6O5 and a molecular weight of 480.53 g/mol. Its IUPAC name is 3-[[4-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-4-oxobutanoyl]-methylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-4-oxobutanoyl]-methylamino]propanoic acid
• PubChem CID: 155662454
• Molecular Formula: C24H28N6O5
• Molecular Weight: 480.53 g/mol
• Exact Mass: 480.21
• IUPAC Name: 3-[[4-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-4-oxobutanoyl]-methylamino]propanoic acid
• SMILES: CN(CCC(=O)O)C(=O)CCC(=O)NCc1n[nH]c2c1CN(C(=O)c1cc3ccccc3[nH]1)CC2
• InChI: InChI=1S/C24H28N6O5/c1-29(10-9-23(33)34)22(32)7-6-21(31)25-13-20-16-14-30(11-8-18(16)27-28-20)24(35)19-12-15-4-2-3-5-17(15)26-19/h2-5,12,26H,6-11,13-14H2,1H3,(H,25,31)(H,27,28)(H,33,34)
• InChIKey: ZRLKMRVSBWSMPO-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 151.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.53
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-4-oxobutanoyl]-methylamino]propanoic acid (CID 155662454) is 3-[[4-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-4-oxobutanoyl]-methylamino]propanoic acid.

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

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

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

The InChIKey is ZRLKMRVSBWSMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O5/c1-29(10-9-23(33)34)22(32)7-6-21(31)25-13-20-16-14-30(11-8-18(16)27-28-20)24(35)19-12-15-4-2-3-5-17(15)26-19/h2-5,12,26H,6-11,13-14H2,1H3,(H,25,31)(H,27,28)(H,33,34).

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

3-[[4-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-4-oxobutanoyl]-methylamino]propanoic acid has a molecular weight of 480.53 g/mol, XLogP of 1.42, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-4-oxobutanoyl]-methylamino]propanoic acid is sourced from PubChem (CID 155662454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).