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 |
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| PubChem CID | 11555891 |
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| Molecular Formula | C33H32N6O3 |
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| Molecular Weight | 560.66 g/mol |
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| Exact Mass | 560.25 |
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| IUPAC Name | 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid |
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| SMILES | [H]/N=C(\N)c1ccc2c(Cc3ccc(C(=O)NCc4cnc(C)cn4)cc3-c3ccc(C)cc3C(=O)O)cn(CC)c2c1 |
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| 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) |
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| InChIKey | ZJJGJHJOCVPMHA-UHFFFAOYSA-N |
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| XLogP | 5.24 |
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| TPSA | 146.98 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| 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'} |
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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).