2-[2-[[1-(3-amino-2-methyl-3-oxopropyl)-6-carbamimidoylindol-3-yl]methyl]phenyl]-5-methoxybenzoic acid

C28H28N4O4 — CID 11591174

IUPAC2-[2-[[1-(3-amino-2-methyl-3-oxopropyl)-6-carbamimidoylindol-3-yl]methyl]phenyl]-5-methoxybenzoic acid
SMILES[H]/N=C(\N)c1ccc2c(Cc3ccccc3-c3ccc(OC)cc3C(=O)O)cn(CC(C)C(N)=O)c2c1
InChIInChI=1S/C28H28N4O4/c1-16(27(31)33)14-32-15-19(22-9-7-18(26(29)30)12-25(22)32)11-17-5-3-4-6-21(17)23-10-8-20(36-2)13-24(23)28(34)35/h3-10,12-13,15-16H,11,14H2,1-2H3,(H3,29,30)(H2,31,33)(H,34,35)
InChIKeyZARSZIPHFFVPKT-UHFFFAOYSA-N
MW484.56 g/mol
LogP4.01
Rot. Bonds9

About 2-[2-[[1-(3-amino-2-methyl-3-oxopropyl)-6-carbamimidoylindol-3-yl]methyl]phenyl]-5-methoxybenzoic acid

2-[2-[[1-(3-amino-2-methyl-3-oxopropyl)-6-carbamimidoylindol-3-yl]methyl]phenyl]-5-methoxybenzoic acid (PubChem CID 11591174) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is 2-[2-[[1-(3-amino-2-methyl-3-oxopropyl)-6-carbamimidoylindol-3-yl]methyl]phenyl]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[2-[[1-(3-amino-2-methyl-3-oxopropyl)-6-carbamimidoylindol-3-yl]methyl]phenyl]-5-methoxybenzoic acid
PubChem CID11591174
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Name2-[2-[[1-(3-amino-2-methyl-3-oxopropyl)-6-carbamimidoylindol-3-yl]methyl]phenyl]-5-methoxybenzoic acid
SMILES[H]/N=C(\N)c1ccc2c(Cc3ccccc3-c3ccc(OC)cc3C(=O)O)cn(CC(C)C(N)=O)c2c1
InChIInChI=1S/C28H28N4O4/c1-16(27(31)33)14-32-15-19(22-9-7-18(26(29)30)12-25(22)32)11-17-5-3-4-6-21(17)23-10-8-20(36-2)13-24(23)28(34)35/h3-10,12-13,15-16H,11,14H2,1-2H3,(H3,29,30)(H2,31,33)(H,34,35)
InChIKeyZARSZIPHFFVPKT-UHFFFAOYSA-N
XLogP4.01
TPSA144.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methoxybenzoic acid
CID 11584348
6-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-1,3-benzodioxole-5-carboxylic acid
CID 11510503
4-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-1-methylpyrazole-3-carboxylic acid
CID 11553130
2-[3-[(1-benzyl-6-carbamimidoylindol-3-yl)methyl]phenyl]-5-carbamoylbenzoic acid
CID 11641874
2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-methoxybenzoic acid
CID 22626495
2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methylbenzoic acid
CID 11533346
2-[2-[(5-carbamimidoyl-2,3-dihydroindol-1-yl)methyl]-4-methoxyphenyl]benzoic acid
CID 11486433
2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methylbenzoic acid
CID 11628107
2-[2-[[1-ethyl-6-[(Z)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid
CID 87731772
2-[2-[[6-(aminomethyl)-1-ethylindol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid
CID 11526807
2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid
CID 11555891
2-[2-[(3-benzyl-5-carbamimidoyl-2,3-dihydroindol-1-yl)methyl]-4-methylphenyl]-5-methoxybenzoic acid
CID 11454939

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(3-amino-2-methyl-3-oxopropyl)-6-carbamimidoylindol-3-yl]methyl]phenyl]-5-methoxybenzoic acid?
The IUPAC name of 2-[2-[[1-(3-amino-2-methyl-3-oxopropyl)-6-carbamimidoylindol-3-yl]methyl]phenyl]-5-methoxybenzoic acid (CID 11591174) is 2-[2-[[1-(3-amino-2-methyl-3-oxopropyl)-6-carbamimidoylindol-3-yl]methyl]phenyl]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[2-[[1-(3-amino-2-methyl-3-oxopropyl)-6-carbamimidoylindol-3-yl]methyl]phenyl]-5-methoxybenzoic acid?
The canonical SMILES for 2-[2-[[1-(3-amino-2-methyl-3-oxopropyl)-6-carbamimidoylindol-3-yl]methyl]phenyl]-5-methoxybenzoic acid is [H]/N=C(\N)c1ccc2c(Cc3ccccc3-c3ccc(OC)cc3C(=O)O)cn(CC(C)C(N)=O)c2c1.
What is the InChIKey of 2-[2-[[1-(3-amino-2-methyl-3-oxopropyl)-6-carbamimidoylindol-3-yl]methyl]phenyl]-5-methoxybenzoic acid?
The InChIKey is ZARSZIPHFFVPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-16(27(31)33)14-32-15-19(22-9-7-18(26(29)30)12-25(22)32)11-17-5-3-4-6-21(17)23-10-8-20(36-2)13-24(23)28(34)35/h3-10,12-13,15-16H,11,14H2,1-2H3,(H3,29,30)(H2,31,33)(H,34,35).
What are the key properties of 2-[2-[[1-(3-amino-2-methyl-3-oxopropyl)-6-carbamimidoylindol-3-yl]methyl]phenyl]-5-methoxybenzoic acid?
2-[2-[[1-(3-amino-2-methyl-3-oxopropyl)-6-carbamimidoylindol-3-yl]methyl]phenyl]-5-methoxybenzoic acid has a molecular weight of 484.56 g/mol, XLogP of 4.01, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(3-amino-2-methyl-3-oxopropyl)-6-carbamimidoylindol-3-yl]methyl]phenyl]-5-methoxybenzoic acid is sourced from PubChem (CID 11591174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).