[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl] hydrogen carbonate

C20H19N3O4 — CID 70064762

IUPAC[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl] hydrogen carbonate
SMILES[H]/N=C(\N)c1ccc(CCC(=O)c2c(C)[nH]c3ccc(OC(=O)O)cc23)cc1
InChIInChI=1S/C20H19N3O4/c1-11-18(15-10-14(27-20(25)26)7-8-16(15)23-11)17(24)9-4-12-2-5-13(6-3-12)19(21)22/h2-3,5-8,10,23H,4,9H2,1H3,(H3,21,22)(H,25,26)
InChIKeyOYDBHRGDXNYVMZ-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.63
Rot. Bonds6

About [3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl] hydrogen carbonate

[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl] hydrogen carbonate (PubChem CID 70064762) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is [3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl] hydrogen carbonate
PubChem CID70064762
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl] hydrogen carbonate
SMILES[H]/N=C(\N)c1ccc(CCC(=O)c2c(C)[nH]c3ccc(OC(=O)O)cc23)cc1
InChIInChI=1S/C20H19N3O4/c1-11-18(15-10-14(27-20(25)26)7-8-16(15)23-11)17(24)9-4-12-2-5-13(6-3-12)19(21)22/h2-3,5-8,10,23H,4,9H2,1H3,(H3,21,22)(H,25,26)
InChIKeyOYDBHRGDXNYVMZ-UHFFFAOYSA-N
XLogP3.63
TPSA129.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl] hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[3-(4-cyanophenyl)propanoyl]-2-methyl-1H-indol-5-yl] hydrogen carbonate
CID 70087490
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 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(pyridine-3-carbonyl)amino]propanoate
CID 70062507
ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(quinoline-8-carbonyl)amino]acetate
CID 70062871
ethyl 3-(4-carbamimidoylphenyl)propanoate
CID 23371374
[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl] N-phenylcarbamate;hydrochloride
CID 70066202
methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
CID 19376397
5-carbamimidoyl-2-methyl-N-(4-phenylphenyl)-1H-indole-3-carboxamide
CID 70068069
ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-propylamino]acetate
CID 70065441
[2-(5-methoxy-2-methyl-1H-indol-3-yl)-2-oxoethyl]-dimethylazanium
CID 3714980
ethyl 3-(N-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonylanilino)propanoate;hydroiodide
CID 70063811

Frequently Asked Questions

What is the IUPAC name of [3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl] hydrogen carbonate?
The IUPAC name of [3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl] hydrogen carbonate (CID 70064762) is [3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl] hydrogen carbonate.
What is the SMILES notation for [3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl] hydrogen carbonate?
The canonical SMILES for [3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl] hydrogen carbonate is [H]/N=C(\N)c1ccc(CCC(=O)c2c(C)[nH]c3ccc(OC(=O)O)cc23)cc1.
What is the InChIKey of [3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl] hydrogen carbonate?
The InChIKey is OYDBHRGDXNYVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-11-18(15-10-14(27-20(25)26)7-8-16(15)23-11)17(24)9-4-12-2-5-13(6-3-12)19(21)22/h2-3,5-8,10,23H,4,9H2,1H3,(H3,21,22)(H,25,26).
What are the key properties of [3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl] hydrogen carbonate?
[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl] hydrogen carbonate has a molecular weight of 365.39 g/mol, XLogP of 3.63, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl] hydrogen carbonate is sourced from PubChem (CID 70064762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).