2-[2-[[1-ethyl-6-[(E)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid

C33H32N6O4 — CID 11505165

IUPAC2-[2-[[1-ethyl-6-[(E)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid
SMILESCCn1cc(Cc2ccc(C(=O)NCc3cnc(C)cn3)cc2-c2ccc(C)cc2C(=O)O)c2ccc(/C(N)=N\O)cc21
InChIInChI=1S/C33H32N6O4/c1-4-39-18-24(26-10-8-22(14-30(26)39)31(34)38-43)12-21-6-7-23(32(40)37-17-25-16-35-20(3)15-36-25)13-28(21)27-9-5-19(2)11-29(27)33(41)42/h5-11,13-16,18,43H,4,12,17H2,1-3H3,(H2,34,38)(H,37,40)(H,41,42)
InChIKeyZNZDCWMWZFARKJ-UHFFFAOYSA-N
MW576.66 g/mol
LogP5.05
Rot. Bonds9

About 2-[2-[[1-ethyl-6-[(E)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid

2-[2-[[1-ethyl-6-[(E)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid (PubChem CID 11505165) has the molecular formula C33H32N6O4 and a molecular weight of 576.66 g/mol. Its IUPAC name is 2-[2-[[1-ethyl-6-[(E)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[2-[[1-ethyl-6-[(E)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid
PubChem CID11505165
Molecular FormulaC33H32N6O4
Molecular Weight576.66 g/mol
Exact Mass576.25
IUPAC Name2-[2-[[1-ethyl-6-[(E)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid
SMILESCCn1cc(Cc2ccc(C(=O)NCc3cnc(C)cn3)cc2-c2ccc(C)cc2C(=O)O)c2ccc(/C(N)=N\O)cc21
InChIInChI=1S/C33H32N6O4/c1-4-39-18-24(26-10-8-22(14-30(26)39)31(34)38-43)12-21-6-7-23(32(40)37-17-25-16-35-20(3)15-36-25)13-28(21)27-9-5-19(2)11-29(27)33(41)42/h5-11,13-16,18,43H,4,12,17H2,1-3H3,(H2,34,38)(H,37,40)(H,41,42)
InChIKeyZNZDCWMWZFARKJ-UHFFFAOYSA-N
XLogP5.05
TPSA155.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.66
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-ethyl-6-[(E)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid?
The IUPAC name of 2-[2-[[1-ethyl-6-[(E)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid (CID 11505165) is 2-[2-[[1-ethyl-6-[(E)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid.
What is the SMILES notation for 2-[2-[[1-ethyl-6-[(E)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid?
The canonical SMILES for 2-[2-[[1-ethyl-6-[(E)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid is CCn1cc(Cc2ccc(C(=O)NCc3cnc(C)cn3)cc2-c2ccc(C)cc2C(=O)O)c2ccc(/C(N)=N\O)cc21.
What is the InChIKey of 2-[2-[[1-ethyl-6-[(E)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid?
The InChIKey is ZNZDCWMWZFARKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O4/c1-4-39-18-24(26-10-8-22(14-30(26)39)31(34)38-43)12-21-6-7-23(32(40)37-17-25-16-35-20(3)15-36-25)13-28(21)27-9-5-19(2)11-29(27)33(41)42/h5-11,13-16,18,43H,4,12,17H2,1-3H3,(H2,34,38)(H,37,40)(H,41,42).
What are the key properties of 2-[2-[[1-ethyl-6-[(E)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid?
2-[2-[[1-ethyl-6-[(E)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid has a molecular weight of 576.66 g/mol, XLogP of 5.05, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-ethyl-6-[(E)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid is sourced from PubChem (CID 11505165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).