ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(quinoline-8-carbonyl)amino]acetate

C33H31N5O4 — CID 70062871

IUPACethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(quinoline-8-carbonyl)amino]acetate
SMILES[H]/N=C(\N)c1ccc(CCC(=O)c2c(C)[nH]c3cc(N(CC(=O)OCC)C(=O)c4cccc5cccnc45)ccc23)cc1
InChIInChI=1S/C33H31N5O4/c1-3-42-29(40)19-38(33(41)26-8-4-6-22-7-5-17-36-31(22)26)24-14-15-25-27(18-24)37-20(2)30(25)28(39)16-11-21-9-12-23(13-10-21)32(34)35/h4-10,12-15,17-18,37H,3,11,16,19H2,1-2H3,(H3,34,35)
InChIKeyWDFUOJGXQJLPDD-UHFFFAOYSA-N
MW561.64 g/mol
LogP5.33
Rot. Bonds10

About ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(quinoline-8-carbonyl)amino]acetate

ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(quinoline-8-carbonyl)amino]acetate (PubChem CID 70062871) has the molecular formula C33H31N5O4 and a molecular weight of 561.64 g/mol. Its IUPAC name is ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(quinoline-8-carbonyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(quinoline-8-carbonyl)amino]acetate
PubChem CID70062871
Molecular FormulaC33H31N5O4
Molecular Weight561.64 g/mol
Exact Mass561.24
IUPAC Nameethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(quinoline-8-carbonyl)amino]acetate
SMILES[H]/N=C(\N)c1ccc(CCC(=O)c2c(C)[nH]c3cc(N(CC(=O)OCC)C(=O)c4cccc5cccnc45)ccc23)cc1
InChIInChI=1S/C33H31N5O4/c1-3-42-29(40)19-38(33(41)26-8-4-6-22-7-5-17-36-31(22)26)24-14-15-25-27(18-24)37-20(2)30(25)28(39)16-11-21-9-12-23(13-10-21)32(34)35/h4-10,12-15,17-18,37H,3,11,16,19H2,1-2H3,(H3,34,35)
InChIKeyWDFUOJGXQJLPDD-UHFFFAOYSA-N
XLogP5.33
TPSA142.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.64
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(quinoline-8-carbonyl)amino]acetate with MolForge

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Related Compounds

ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(pyridine-3-carbonyl)amino]propanoate
CID 70062507
2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl]oxycarbonyl-quinolin-8-ylamino]acetic acid
CID 70063968
3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl]-(pyridine-3-carbonyl)amino]propanoic acid
CID 70064376
ethyl 2-[[3-[2-(4-carbamimidoylphenyl)acetyl]-1-methylindol-6-yl]-(pyridine-3-carbonyl)amino]acetate;hydrochloride
CID 70066051
[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl] hydrogen carbonate
CID 70064762
ethyl 2-[[3-[3-[4-(N-methoxycarbonylcarbamimidoyl)phenyl]propanoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetate
CID 173251410
ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]-isoquinolin-5-ylsulfonylamino]acetate
CID 70063431
ethyl 3-(4-carbamimidoylphenyl)propanoate
CID 23371374
ethyl 2-[benzoyl-[2-[(4-carbamimidoylphenoxy)methyl]-4-methylquinolin-7-yl]amino]acetate
CID 23296403
ethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate
CID 23296492
2-[butanoyl-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-6-yl]amino]acetic acid
CID 70063350
ethyl 2-[benzoyl-[2-[(4-carbamimidoylphenyl)methylsulfanyl]-4-methyl-1H-benzimidazol-5-yl]amino]acetate
CID 70077385

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(quinoline-8-carbonyl)amino]acetate?
The IUPAC name of ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(quinoline-8-carbonyl)amino]acetate (CID 70062871) is ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(quinoline-8-carbonyl)amino]acetate.
What is the SMILES notation for ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(quinoline-8-carbonyl)amino]acetate?
The canonical SMILES for ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(quinoline-8-carbonyl)amino]acetate is [H]/N=C(\N)c1ccc(CCC(=O)c2c(C)[nH]c3cc(N(CC(=O)OCC)C(=O)c4cccc5cccnc45)ccc23)cc1.
What is the InChIKey of ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(quinoline-8-carbonyl)amino]acetate?
The InChIKey is WDFUOJGXQJLPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O4/c1-3-42-29(40)19-38(33(41)26-8-4-6-22-7-5-17-36-31(22)26)24-14-15-25-27(18-24)37-20(2)30(25)28(39)16-11-21-9-12-23(13-10-21)32(34)35/h4-10,12-15,17-18,37H,3,11,16,19H2,1-2H3,(H3,34,35).
What are the key properties of ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(quinoline-8-carbonyl)amino]acetate?
ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(quinoline-8-carbonyl)amino]acetate has a molecular weight of 561.64 g/mol, XLogP of 5.33, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(quinoline-8-carbonyl)amino]acetate is sourced from PubChem (CID 70062871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).