N-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloro-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid

C₂₅H₂₄Cl₂N₄O₃ — CID 159630256

About N-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloro-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloro-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid (PubChem CID 159630256) has the molecular formula C₂₅H₂₄Cl₂N₄O₃ and a molecular weight of 499.40 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloro-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: N-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloro-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid
• PubChem CID: 159630256
• Molecular Formula: C₂₅H₂₄Cl₂N₄O₃
• Molecular Weight: 499.40 g/mol
• Exact Mass: 498.12
• IUPAC Name: N-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloro-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid
• SMILES: O=C(NC1CN2CCC1CC2)c1cc2c(Cl)cccc2[nH]1.O=C(O)c1cc2cc(Cl)ccc2[nH]1
• InChI: InChI=1S/C16H18ClN3O.C9H6ClNO2/c17-12-2-1-3-13-11(12)8-14(18-13)16(21)19-15-9-20-6-4-10(15)5-7-20;10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-3,8,10,15,18H,4-7,9H2,(H,19,21);1-4,11H,(H,12,13)
• InChIKey: MPAKAWLUGMMIPY-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 101.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.40
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloro-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid?

The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloro-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid (CID 159630256) is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloro-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid.

What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloro-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid?

The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloro-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid is O=C(NC1CN2CCC1CC2)c1cc2c(Cl)cccc2[nH]1.O=C(O)c1cc2cc(Cl)ccc2[nH]1.

What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloro-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid?

The InChIKey is MPAKAWLUGMMIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O.C9H6ClNO2/c17-12-2-1-3-13-11(12)8-14(18-13)16(21)19-15-9-20-6-4-10(15)5-7-20;10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-3,8,10,15,18H,4-7,9H2,(H,19,21);1-4,11H,(H,12,13).

What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloro-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid?

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloro-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid has a molecular weight of 499.40 g/mol, XLogP of 5.16, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloro-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 159630256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159630256 — identifiers, structure, computed properties (public domain)

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