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

C34H31N5O5 — CID 70086957

IUPAC(3-carbamimidoylphenyl)methyl 3-acetyloxy-1-[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carboxylate
SMILES[H]/N=C(\N)c1cccc(COC(=O)c2c(OC(C)=O)c3cc(OCc4ccccc4)ccc3n2Cc2cccc(/C(N)=N/[H])c2)c1
InChIInChI=1S/C34H31N5O5/c1-21(40)44-31-28-17-27(42-19-22-7-3-2-4-8-22)13-14-29(28)39(18-23-9-5-11-25(15-23)32(35)36)30(31)34(41)43-20-24-10-6-12-26(16-24)33(37)38/h2-17H,18-20H2,1H3,(H3,35,36)(H3,37,38)
InChIKeyQKDPPACYOHSDCN-UHFFFAOYSA-N
MW589.65 g/mol
LogP5.12
Rot. Bonds11

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

(3-carbamimidoylphenyl)methyl 3-acetyloxy-1-[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carboxylate (PubChem CID 70086957) has the molecular formula C34H31N5O5 and a molecular weight of 589.65 g/mol. Its IUPAC name is (3-carbamimidoylphenyl)methyl 3-acetyloxy-1-[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carboxylate.

Molecular Properties

Compound Name(3-carbamimidoylphenyl)methyl 3-acetyloxy-1-[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carboxylate
PubChem CID70086957
Molecular FormulaC34H31N5O5
Molecular Weight589.65 g/mol
Exact Mass589.23
IUPAC Name(3-carbamimidoylphenyl)methyl 3-acetyloxy-1-[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carboxylate
SMILES[H]/N=C(\N)c1cccc(COC(=O)c2c(OC(C)=O)c3cc(OCc4ccccc4)ccc3n2Cc2cccc(/C(N)=N/[H])c2)c1
InChIInChI=1S/C34H31N5O5/c1-21(40)44-31-28-17-27(42-19-22-7-3-2-4-8-22)13-14-29(28)39(18-23-9-5-11-25(15-23)32(35)36)30(31)34(41)43-20-24-10-6-12-26(16-24)33(37)38/h2-17H,18-20H2,1H3,(H3,35,36)(H3,37,38)
InChIKeyQKDPPACYOHSDCN-UHFFFAOYSA-N
XLogP5.12
TPSA166.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.65
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

acetic acid;(3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate
CID 70171565
3-[(3-ethoxyphenoxy)methyl]benzenecarboximidamide
CID 62336532
3-[[1-(3-carbamimidoylphenyl)-2-oxoquinolin-6-yl]oxymethyl]benzenecarboximidamide
CID 57286668
N,1-bis[(3-carbamimidoylphenyl)methyl]-3-chloroindole-2-carboxamide
CID 10389462
benzyl 2-methyl-5-phenylmethoxyindazole-3-carboxylate
CID 170357733
1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide
CID 10946700
[4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-phenylmethoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;iodide;hydroiodide
CID 18327665
3-[[4-(2-hydroxyethyl)phenoxy]methyl]benzenecarboximidamide
CID 107709017
benzyl 3-acetyloxybenzoate
CID 11334719
3-bromo-1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]indole-2-carboxamide
CID 10983794
3-[(2-methylphenoxy)methyl]benzenecarboximidamide
CID 24701017
3-[(2,4,6-trimethylphenoxy)methyl]benzenecarboximidamide
CID 61218400

Frequently Asked Questions

What is the IUPAC name of (3-carbamimidoylphenyl)methyl 3-acetyloxy-1-[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carboxylate?
The IUPAC name of (3-carbamimidoylphenyl)methyl 3-acetyloxy-1-[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carboxylate (CID 70086957) is (3-carbamimidoylphenyl)methyl 3-acetyloxy-1-[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carboxylate.
What is the SMILES notation for (3-carbamimidoylphenyl)methyl 3-acetyloxy-1-[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carboxylate?
The canonical SMILES for (3-carbamimidoylphenyl)methyl 3-acetyloxy-1-[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carboxylate is [H]/N=C(\N)c1cccc(COC(=O)c2c(OC(C)=O)c3cc(OCc4ccccc4)ccc3n2Cc2cccc(/C(N)=N/[H])c2)c1.
What is the InChIKey of (3-carbamimidoylphenyl)methyl 3-acetyloxy-1-[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carboxylate?
The InChIKey is QKDPPACYOHSDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N5O5/c1-21(40)44-31-28-17-27(42-19-22-7-3-2-4-8-22)13-14-29(28)39(18-23-9-5-11-25(15-23)32(35)36)30(31)34(41)43-20-24-10-6-12-26(16-24)33(37)38/h2-17H,18-20H2,1H3,(H3,35,36)(H3,37,38).
What are the key properties of (3-carbamimidoylphenyl)methyl 3-acetyloxy-1-[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carboxylate?
(3-carbamimidoylphenyl)methyl 3-acetyloxy-1-[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carboxylate has a molecular weight of 589.65 g/mol, XLogP of 5.12, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamimidoylphenyl)methyl 3-acetyloxy-1-[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carboxylate is sourced from PubChem (CID 70086957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).