(3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carboxylate

C32H29N5O3 — CID 11082011

IUPAC(3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carboxylate
SMILES[H]/N=C(\N)c1cccc(COC(=O)c2cc3cc(OCc4ccccc4)ccc3n2Cc2cccc(/C(N)=N/[H])c2)c1
InChIInChI=1S/C32H29N5O3/c33-30(34)24-10-4-8-22(14-24)18-37-28-13-12-27(39-19-21-6-2-1-3-7-21)16-26(28)17-29(37)32(38)40-20-23-9-5-11-25(15-23)31(35)36/h1-17H,18-20H2,(H3,33,34)(H3,35,36)
InChIKeyMEZAUPCCMVATCJ-UHFFFAOYSA-N
MW531.62 g/mol
LogP5.19
Rot. Bonds10

About (3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carboxylate

(3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carboxylate (PubChem CID 11082011) has the molecular formula C32H29N5O3 and a molecular weight of 531.62 g/mol. Its IUPAC name is (3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carboxylate.

Molecular Properties

Compound Name(3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carboxylate
PubChem CID11082011
Molecular FormulaC32H29N5O3
Molecular Weight531.62 g/mol
Exact Mass531.23
IUPAC Name(3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carboxylate
SMILES[H]/N=C(\N)c1cccc(COC(=O)c2cc3cc(OCc4ccccc4)ccc3n2Cc2cccc(/C(N)=N/[H])c2)c1
InChIInChI=1S/C32H29N5O3/c33-30(34)24-10-4-8-22(14-24)18-37-28-13-12-27(39-19-21-6-2-1-3-7-21)16-26(28)17-29(37)32(38)40-20-23-9-5-11-25(15-23)31(35)36/h1-17H,18-20H2,(H3,33,34)(H3,35,36)
InChIKeyMEZAUPCCMVATCJ-UHFFFAOYSA-N
XLogP5.19
TPSA140.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.62
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 (3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carboxylate?
The IUPAC name of (3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carboxylate (CID 11082011) is (3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carboxylate.
What is the SMILES notation for (3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carboxylate?
The canonical SMILES for (3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carboxylate is [H]/N=C(\N)c1cccc(COC(=O)c2cc3cc(OCc4ccccc4)ccc3n2Cc2cccc(/C(N)=N/[H])c2)c1.
What is the InChIKey of (3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carboxylate?
The InChIKey is MEZAUPCCMVATCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O3/c33-30(34)24-10-4-8-22(14-24)18-37-28-13-12-27(39-19-21-6-2-1-3-7-21)16-26(28)17-29(37)32(38)40-20-23-9-5-11-25(15-23)31(35)36/h1-17H,18-20H2,(H3,33,34)(H3,35,36).
What are the key properties of (3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carboxylate?
(3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carboxylate has a molecular weight of 531.62 g/mol, XLogP of 5.19, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carboxylate is sourced from PubChem (CID 11082011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).