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

C19H24N6O5S — CID 155662445

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

azanium 3-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-3-oxopropane-1-sulfonate (PubChem CID 155662445) has the molecular formula C19H24N6O5S and a molecular weight of 448.51 g/mol. Its IUPAC name is azanium 3-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-3-oxopropane-1-sulfonate.

Molecular Properties

• Compound Name: azanium 3-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-3-oxopropane-1-sulfonate
• PubChem CID: 155662445
• Molecular Formula: C19H24N6O5S
• Molecular Weight: 448.51 g/mol
• Exact Mass: 448.15
• IUPAC Name: azanium 3-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-3-oxopropane-1-sulfonate
• SMILES: O=C(CCS(=O)(=O)[O-])NCc1n[nH]c2c1CN(C(=O)c1cc3ccccc3[nH]1)CC2.[NH4+]
• InChI: InChI=1S/C19H21N5O5S.H3N/c25-18(6-8-30(27,28)29)20-10-17-13-11-24(7-5-15(13)22-23-17)19(26)16-9-12-3-1-2-4-14(12)21-16;/h1-4,9,21H,5-8,10-11H2,(H,20,25)(H,22,23)(H,27,28,29);1H3
• InChIKey: IOUWRSBSEFQLLX-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 187.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.51
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of azanium 3-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-3-oxopropane-1-sulfonate (CID 155662445) is azanium 3-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-3-oxopropane-1-sulfonate.

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

The canonical SMILES for azanium 3-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-3-oxopropane-1-sulfonate is O=C(CCS(=O)(=O)[O-])NCc1n[nH]c2c1CN(C(=O)c1cc3ccccc3[nH]1)CC2.[NH4+].

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

The InChIKey is IOUWRSBSEFQLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O5S.H3N/c25-18(6-8-30(27,28)29)20-10-17-13-11-24(7-5-15(13)22-23-17)19(26)16-9-12-3-1-2-4-14(12)21-16;/h1-4,9,21H,5-8,10-11H2,(H,20,25)(H,22,23)(H,27,28,29);1H3.

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

azanium 3-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-3-oxopropane-1-sulfonate has a molecular weight of 448.51 g/mol, XLogP of 1.02, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for azanium 3-[[5-(1H-indole-2-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methylamino]-3-oxopropane-1-sulfonate is sourced from PubChem (CID 155662445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).