2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid

C33H32N6O3 — CID 11555891

About 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid

2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid (PubChem CID 11555891) has the molecular formula C33H32N6O3 and a molecular weight of 560.66 g/mol. Its IUPAC name is 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid.

Molecular Properties

• Compound Name: 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid
• PubChem CID: 11555891
• Molecular Formula: C33H32N6O3
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.25
• IUPAC Name: 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid
• SMILES: [H]/N=C(\N)c1ccc2c(Cc3ccc(C(=O)NCc4cnc(C)cn4)cc3-c3ccc(C)cc3C(=O)O)cn(CC)c2c1
• InChI: InChI=1S/C33H32N6O3/c1-4-39-18-24(26-10-8-22(31(34)35)14-30(26)39)12-21-6-7-23(32(40)38-17-25-16-36-20(3)15-37-25)13-28(21)27-9-5-19(2)11-29(27)33(41)42/h5-11,13-16,18H,4,12,17H2,1-3H3,(H3,34,35)(H,38,40)(H,41,42)
• InChIKey: ZJJGJHJOCVPMHA-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 146.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid?

The IUPAC name of 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid (CID 11555891) is 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid.

What is the SMILES notation for 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid?

The canonical SMILES for 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid is [H]/N=C(\N)c1ccc2c(Cc3ccc(C(=O)NCc4cnc(C)cn4)cc3-c3ccc(C)cc3C(=O)O)cn(CC)c2c1.

What is the InChIKey of 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid?

The InChIKey is ZJJGJHJOCVPMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O3/c1-4-39-18-24(26-10-8-22(31(34)35)14-30(26)39)12-21-6-7-23(32(40)38-17-25-16-36-20(3)15-37-25)13-28(21)27-9-5-19(2)11-29(27)33(41)42/h5-11,13-16,18H,4,12,17H2,1-3H3,(H3,34,35)(H,38,40)(H,41,42).

What are the key properties of 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid?

2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid has a molecular weight of 560.66 g/mol, XLogP of 5.24, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid is sourced from PubChem (CID 11555891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).