[2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenoxy]-5-methylbenzoyl] 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-4-methylbenzoate

C59H54N8O5 — CID 87790652

IUPAC[2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenoxy]-5-methylbenzoyl] 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-4-methylbenzoate
SMILES[H]/N=C(\N)c1ccc2c(Cc3ccc(C(=O)NCc4ccccn4)cc3Oc3ccc(C)cc3C(=O)OC(=O)c3ccc(C)cc3-c3ccccc3Cc3cn(CC)c4cc(/C(N)=N/[H])ccc34)cn(CC)c2c1
InChIInChI=1S/C59H54N8O5/c1-5-66-33-42(46-21-18-39(55(60)61)29-51(46)66)27-37-11-7-8-13-45(37)49-25-35(3)14-20-48(49)58(69)72-59(70)50-26-36(4)15-23-53(50)71-54-31-41(57(68)65-32-44-12-9-10-24-64-44)17-16-38(54)28-43-34-67(6-2)52-30-40(56(62)63)19-22-47(43)52/h7-26,29-31,33-34H,5-6,27-28,32H2,1-4H3,(H3,60,61)(H3,62,63)(H,65,68)
InChIKeyHZPJBZKVOGJHRV-UHFFFAOYSA-N
MW955.13 g/mol
LogP10.78
Rot. Bonds16

About [2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenoxy]-5-methylbenzoyl] 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-4-methylbenzoate

[2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenoxy]-5-methylbenzoyl] 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-4-methylbenzoate (PubChem CID 87790652) has the molecular formula C59H54N8O5 and a molecular weight of 955.13 g/mol. Its IUPAC name is [2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenoxy]-5-methylbenzoyl] 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-4-methylbenzoate.

Molecular Properties

Compound Name[2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenoxy]-5-methylbenzoyl] 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-4-methylbenzoate
PubChem CID87790652
Molecular FormulaC59H54N8O5
Molecular Weight955.13 g/mol
Exact Mass954.42
IUPAC Name[2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenoxy]-5-methylbenzoyl] 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-4-methylbenzoate
SMILES[H]/N=C(\N)c1ccc2c(Cc3ccc(C(=O)NCc4ccccn4)cc3Oc3ccc(C)cc3C(=O)OC(=O)c3ccc(C)cc3-c3ccccc3Cc3cn(CC)c4cc(/C(N)=N/[H])ccc34)cn(CC)c2c1
InChIInChI=1S/C59H54N8O5/c1-5-66-33-42(46-21-18-39(55(60)61)29-51(46)66)27-37-11-7-8-13-45(37)49-25-35(3)14-20-48(49)58(69)72-59(70)50-26-36(4)15-23-53(50)71-54-31-41(57(68)65-32-44-12-9-10-24-64-44)17-16-38(54)28-43-34-67(6-2)52-30-40(56(62)63)19-22-47(43)52/h7-26,29-31,33-34H,5-6,27-28,32H2,1-4H3,(H3,60,61)(H3,62,63)(H,65,68)
InChIKeyHZPJBZKVOGJHRV-UHFFFAOYSA-N
XLogP10.78
TPSA204.19 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.13
LogP ≤ 510.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-(pyridin-2-ylmethylcarbamoyl)phenoxy]-5-methylbenzoyl] 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-4-methylbenzoate?
The IUPAC name of [2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenoxy]-5-methylbenzoyl] 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-4-methylbenzoate (CID 87790652) is [2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenoxy]-5-methylbenzoyl] 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-4-methylbenzoate.
What is the SMILES notation for [2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenoxy]-5-methylbenzoyl] 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-4-methylbenzoate?
The canonical SMILES for [2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenoxy]-5-methylbenzoyl] 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-4-methylbenzoate is [H]/N=C(\N)c1ccc2c(Cc3ccc(C(=O)NCc4ccccn4)cc3Oc3ccc(C)cc3C(=O)OC(=O)c3ccc(C)cc3-c3ccccc3Cc3cn(CC)c4cc(/C(N)=N/[H])ccc34)cn(CC)c2c1.
What is the InChIKey of [2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenoxy]-5-methylbenzoyl] 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-4-methylbenzoate?
The InChIKey is HZPJBZKVOGJHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H54N8O5/c1-5-66-33-42(46-21-18-39(55(60)61)29-51(46)66)27-37-11-7-8-13-45(37)49-25-35(3)14-20-48(49)58(69)72-59(70)50-26-36(4)15-23-53(50)71-54-31-41(57(68)65-32-44-12-9-10-24-64-44)17-16-38(54)28-43-34-67(6-2)52-30-40(56(62)63)19-22-47(43)52/h7-26,29-31,33-34H,5-6,27-28,32H2,1-4H3,(H3,60,61)(H3,62,63)(H,65,68).
What are the key properties of [2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenoxy]-5-methylbenzoyl] 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-4-methylbenzoate?
[2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenoxy]-5-methylbenzoyl] 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-4-methylbenzoate has a molecular weight of 955.13 g/mol, XLogP of 10.78, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenoxy]-5-methylbenzoyl] 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-4-methylbenzoate is sourced from PubChem (CID 87790652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).