3-(5-carbamimidoyl-1H-indol-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid

C22H24N4O3 — CID 57213857

About 3-(5-carbamimidoyl-1H-indol-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid

3-(5-carbamimidoyl-1H-indol-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid (PubChem CID 57213857) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-(5-carbamimidoyl-1H-indol-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-(5-carbamimidoyl-1H-indol-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid
• PubChem CID: 57213857
• Molecular Formula: C22H24N4O3
• Molecular Weight: 392.46 g/mol
• Exact Mass: 392.18
• IUPAC Name: 3-(5-carbamimidoyl-1H-indol-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid
• SMILES: [H]/N=C(\N)c1ccc2[nH]c(CC(C(=O)O)c3ccc(O[C@H]4CCNC4)cc3)cc2c1
• InChI: InChI=1S/C22H24N4O3/c23-21(24)14-3-6-20-15(9-14)10-16(26-20)11-19(22(27)28)13-1-4-17(5-2-13)29-18-7-8-25-12-18/h1-6,9-10,18-19,25-26H,7-8,11-12H2,(H3,23,24)(H,27,28)/t18-,19?/m0/s1
• InChIKey: DOKZZOAQNHJBRU-OYKVQYDMSA-N
• XLogP: 2.60
• TPSA: 124.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.46
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(5-carbamimidoyl-1H-indol-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid?

The IUPAC name of 3-(5-carbamimidoyl-1H-indol-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid (CID 57213857) is 3-(5-carbamimidoyl-1H-indol-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid.

What is the SMILES notation for 3-(5-carbamimidoyl-1H-indol-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid?

The canonical SMILES for 3-(5-carbamimidoyl-1H-indol-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid is [H]/N=C(\N)c1ccc2[nH]c(CC(C(=O)O)c3ccc(O[C@H]4CCNC4)cc3)cc2c1.

What is the InChIKey of 3-(5-carbamimidoyl-1H-indol-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid?

The InChIKey is DOKZZOAQNHJBRU-OYKVQYDMSA-N. The full InChI is InChI=1S/C22H24N4O3/c23-21(24)14-3-6-20-15(9-14)10-16(26-20)11-19(22(27)28)13-1-4-17(5-2-13)29-18-7-8-25-12-18/h1-6,9-10,18-19,25-26H,7-8,11-12H2,(H3,23,24)(H,27,28)/t18-,19?/m0/s1.

What are the key properties of 3-(5-carbamimidoyl-1H-indol-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid?

3-(5-carbamimidoyl-1H-indol-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid has a molecular weight of 392.46 g/mol, XLogP of 2.60, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-carbamimidoyl-1H-indol-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid is sourced from PubChem (CID 57213857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).