ethyl 2-[butylsulfonyl-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]amino]acetate;hydrochloride

C27H35ClN4O5S — CID 160915325

IUPACethyl 2-[butylsulfonyl-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]amino]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CCC(=O)c2cn(C)c3ccc(N(CC(=O)OCC)S(=O)(=O)CCCC)cc23)cc1
InChIInChI=1S/C27H34N4O5S.ClH/c1-4-6-15-37(34,35)31(18-26(33)36-5-2)21-12-13-24-22(16-21)23(17-30(24)3)25(32)14-9-19-7-10-20(11-8-19)27(28)29;/h7-8,10-13,16-17H,4-6,9,14-15,18H2,1-3H3,(H3,28,29);1H
InChIKeyAYNUMAVEGBETIK-UHFFFAOYSA-N
MW563.12 g/mol
LogP4.20
Rot. Bonds13

About ethyl 2-[butylsulfonyl-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]amino]acetate;hydrochloride

ethyl 2-[butylsulfonyl-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]amino]acetate;hydrochloride (PubChem CID 160915325) has the molecular formula C27H35ClN4O5S and a molecular weight of 563.12 g/mol. Its IUPAC name is ethyl 2-[butylsulfonyl-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]amino]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[butylsulfonyl-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]amino]acetate;hydrochloride
PubChem CID160915325
Molecular FormulaC27H35ClN4O5S
Molecular Weight563.12 g/mol
Exact Mass562.20
IUPAC Nameethyl 2-[butylsulfonyl-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]amino]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CCC(=O)c2cn(C)c3ccc(N(CC(=O)OCC)S(=O)(=O)CCCC)cc23)cc1
InChIInChI=1S/C27H34N4O5S.ClH/c1-4-6-15-37(34,35)31(18-26(33)36-5-2)21-12-13-24-22(16-21)23(17-30(24)3)25(32)14-9-19-7-10-20(11-8-19)27(28)29;/h7-8,10-13,16-17H,4-6,9,14-15,18H2,1-3H3,(H3,28,29);1H
InChIKeyAYNUMAVEGBETIK-UHFFFAOYSA-N
XLogP4.20
TPSA135.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.12
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[butylsulfonyl-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]amino]acetate;hydrochloride 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

ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]-isoquinolin-5-ylsulfonylamino]acetate
CID 70063431
ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-propylamino]acetate
CID 70065441
2-[butanoyl-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-6-yl]amino]acetic acid
CID 70063350
ethyl 3-(N-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonylanilino)propanoate;hydroiodide
CID 70063811
ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate;hydrochloride
CID 70064736
ethyl 2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-5-yl]-isoquinolin-5-ylsulfonylamino]acetate;hydrochloride
CID 70062608
2-[butylsulfonyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]amino]acetic acid
CID 18367076
[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl] N-phenylcarbamate;hydrochloride
CID 70066202
ethyl 2-[[3-[3-[4-(N-methoxycarbonylcarbamimidoyl)phenyl]propanoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetate
CID 173251410
ethyl 2-[[3-[2-(4-carbamimidoylphenyl)acetyl]-1-methylindol-6-yl]-(pyridine-3-carbonyl)amino]acetate;hydrochloride
CID 70066051
ethyl 3-(4-carbamimidoylphenyl)propanoate
CID 23371374
3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-pyridazin-3-ylamino]propanoic acid;hydrochloride
CID 70065195

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[butylsulfonyl-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]amino]acetate;hydrochloride?
The IUPAC name of ethyl 2-[butylsulfonyl-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]amino]acetate;hydrochloride (CID 160915325) is ethyl 2-[butylsulfonyl-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]amino]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[butylsulfonyl-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]amino]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[butylsulfonyl-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]amino]acetate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CCC(=O)c2cn(C)c3ccc(N(CC(=O)OCC)S(=O)(=O)CCCC)cc23)cc1.
What is the InChIKey of ethyl 2-[butylsulfonyl-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]amino]acetate;hydrochloride?
The InChIKey is AYNUMAVEGBETIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O5S.ClH/c1-4-6-15-37(34,35)31(18-26(33)36-5-2)21-12-13-24-22(16-21)23(17-30(24)3)25(32)14-9-19-7-10-20(11-8-19)27(28)29;/h7-8,10-13,16-17H,4-6,9,14-15,18H2,1-3H3,(H3,28,29);1H.
What are the key properties of ethyl 2-[butylsulfonyl-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]amino]acetate;hydrochloride?
ethyl 2-[butylsulfonyl-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]amino]acetate;hydrochloride has a molecular weight of 563.12 g/mol, XLogP of 4.20, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[butylsulfonyl-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]amino]acetate;hydrochloride is sourced from PubChem (CID 160915325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).