[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl] N-phenylcarbamate;hydrochloride

C26H25ClN4O3 — CID 70066202

IUPAC[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl] N-phenylcarbamate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CCC(=O)c2cn(C)c3ccc(OC(=O)Nc4ccccc4)cc23)cc1
InChIInChI=1S/C26H24N4O3.ClH/c1-30-16-22(24(31)14-9-17-7-10-18(11-8-17)25(27)28)21-15-20(12-13-23(21)30)33-26(32)29-19-5-3-2-4-6-19;/h2-8,10-13,15-16H,9,14H2,1H3,(H3,27,28)(H,29,32);1H
InChIKeyIONNNFYHQBLEFI-UHFFFAOYSA-N
MW476.96 g/mol
LogP5.31
Rot. Bonds7

About [3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl] N-phenylcarbamate;hydrochloride

[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl] N-phenylcarbamate;hydrochloride (PubChem CID 70066202) has the molecular formula C26H25ClN4O3 and a molecular weight of 476.96 g/mol. Its IUPAC name is [3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl] N-phenylcarbamate;hydrochloride.

Molecular Properties

Compound Name[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl] N-phenylcarbamate;hydrochloride
PubChem CID70066202
Molecular FormulaC26H25ClN4O3
Molecular Weight476.96 g/mol
Exact Mass476.16
IUPAC Name[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl] N-phenylcarbamate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CCC(=O)c2cn(C)c3ccc(OC(=O)Nc4ccccc4)cc23)cc1
InChIInChI=1S/C26H24N4O3.ClH/c1-30-16-22(24(31)14-9-17-7-10-18(11-8-17)25(27)28)21-15-20(12-13-23(21)30)33-26(32)29-19-5-3-2-4-6-19;/h2-8,10-13,15-16H,9,14H2,1H3,(H3,27,28)(H,29,32);1H
InChIKeyIONNNFYHQBLEFI-UHFFFAOYSA-N
XLogP5.31
TPSA110.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.96
LogP ≤ 55.31
H-Bond Donors ≤ 53
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

[3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl] N-phenylcarbamate
CID 70066226
3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-pyridazin-3-ylamino]propanoic acid;hydrochloride
CID 70065195
ethyl 3-(N-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonylanilino)propanoate;hydroiodide
CID 70063811
ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-propylamino]acetate
CID 70065441
ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate;hydrochloride
CID 70064736
ethyl 2-[butylsulfonyl-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]amino]acetate;hydrochloride
CID 160915325
2-[butanoyl-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-6-yl]amino]acetic acid
CID 70063350
4-[3-[6-(isoquinolin-5-ylsulfonylamino)-1-methylindol-3-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride
CID 70063609
[3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl] hydrogen carbonate;pyrrolidine-1-carboxamide
CID 70066415
[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl] hydrogen carbonate
CID 70064762
ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]-isoquinolin-5-ylsulfonylamino]acetate
CID 70063431
methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
CID 19376397

Frequently Asked Questions

What is the IUPAC name of [3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl] N-phenylcarbamate;hydrochloride?
The IUPAC name of [3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl] N-phenylcarbamate;hydrochloride (CID 70066202) is [3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl] N-phenylcarbamate;hydrochloride.
What is the SMILES notation for [3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl] N-phenylcarbamate;hydrochloride?
The canonical SMILES for [3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl] N-phenylcarbamate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CCC(=O)c2cn(C)c3ccc(OC(=O)Nc4ccccc4)cc23)cc1.
What is the InChIKey of [3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl] N-phenylcarbamate;hydrochloride?
The InChIKey is IONNNFYHQBLEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3.ClH/c1-30-16-22(24(31)14-9-17-7-10-18(11-8-17)25(27)28)21-15-20(12-13-23(21)30)33-26(32)29-19-5-3-2-4-6-19;/h2-8,10-13,15-16H,9,14H2,1H3,(H3,27,28)(H,29,32);1H.
What are the key properties of [3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl] N-phenylcarbamate;hydrochloride?
[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl] N-phenylcarbamate;hydrochloride has a molecular weight of 476.96 g/mol, XLogP of 5.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl] N-phenylcarbamate;hydrochloride is sourced from PubChem (CID 70066202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).