ethyl 3-(N-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonylanilino)propanoate;hydroiodide

C31H33IN4O5 — CID 70063811

IUPACethyl 3-(N-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonylanilino)propanoate;hydroiodide
SMILESI.[H]/N=C(\N)c1ccc(CCC(=O)c2cn(C)c3ccc(OC(=O)N(CCC(=O)OCC)c4ccccc4)cc23)cc1
InChIInChI=1S/C31H32N4O5.HI/c1-3-39-29(37)17-18-35(23-7-5-4-6-8-23)31(38)40-24-14-15-27-25(19-24)26(20-34(27)2)28(36)16-11-21-9-12-22(13-10-21)30(32)33;/h4-10,12-15,19-20H,3,11,16-18H2,1-2H3,(H3,32,33);1H
InChIKeyZMZTZJIIYOOHGN-UHFFFAOYSA-N
MW668.53 g/mol
LogP5.85
Rot. Bonds11

About ethyl 3-(N-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonylanilino)propanoate;hydroiodide

ethyl 3-(N-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonylanilino)propanoate;hydroiodide (PubChem CID 70063811) has the molecular formula C31H33IN4O5 and a molecular weight of 668.53 g/mol. Its IUPAC name is ethyl 3-(N-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonylanilino)propanoate;hydroiodide.

Molecular Properties

Compound Nameethyl 3-(N-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonylanilino)propanoate;hydroiodide
PubChem CID70063811
Molecular FormulaC31H33IN4O5
Molecular Weight668.53 g/mol
Exact Mass668.15
IUPAC Nameethyl 3-(N-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonylanilino)propanoate;hydroiodide
SMILESI.[H]/N=C(\N)c1ccc(CCC(=O)c2cn(C)c3ccc(OC(=O)N(CCC(=O)OCC)c4ccccc4)cc23)cc1
InChIInChI=1S/C31H32N4O5.HI/c1-3-39-29(37)17-18-35(23-7-5-4-6-8-23)31(38)40-24-14-15-27-25(19-24)26(20-34(27)2)28(36)16-11-21-9-12-22(13-10-21)30(32)33;/h4-10,12-15,19-20H,3,11,16-18H2,1-2H3,(H3,32,33);1H
InChIKeyZMZTZJIIYOOHGN-UHFFFAOYSA-N
XLogP5.85
TPSA127.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.53
LogP ≤ 55.85
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate;hydrochloride
CID 70064736
ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-propylamino]acetate
CID 70065441
3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-pyridazin-3-ylamino]propanoic acid;hydrochloride
CID 70065195
[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl] N-phenylcarbamate;hydrochloride
CID 70066202
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
ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]-isoquinolin-5-ylsulfonylamino]acetate
CID 70063431
ethyl 3-[N-[[2-[(4-carbamimidoylphenyl)sulfinylmethyl]-1,3-benzothiazol-5-yl]oxycarbonyl]anilino]propanoate;hydrochloride
CID 70008542
ethyl 3-(4-carbamimidoylphenyl)propanoate
CID 23371374
ethyl 3-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate;hydrochloride
CID 18412430
ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(pyridine-3-carbonyl)amino]propanoate
CID 70062507
[3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl] N-phenylcarbamate
CID 70066226

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(N-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonylanilino)propanoate;hydroiodide?
The IUPAC name of ethyl 3-(N-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonylanilino)propanoate;hydroiodide (CID 70063811) is ethyl 3-(N-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonylanilino)propanoate;hydroiodide.
What is the SMILES notation for ethyl 3-(N-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonylanilino)propanoate;hydroiodide?
The canonical SMILES for ethyl 3-(N-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonylanilino)propanoate;hydroiodide is I.[H]/N=C(\N)c1ccc(CCC(=O)c2cn(C)c3ccc(OC(=O)N(CCC(=O)OCC)c4ccccc4)cc23)cc1.
What is the InChIKey of ethyl 3-(N-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonylanilino)propanoate;hydroiodide?
The InChIKey is ZMZTZJIIYOOHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O5.HI/c1-3-39-29(37)17-18-35(23-7-5-4-6-8-23)31(38)40-24-14-15-27-25(19-24)26(20-34(27)2)28(36)16-11-21-9-12-22(13-10-21)30(32)33;/h4-10,12-15,19-20H,3,11,16-18H2,1-2H3,(H3,32,33);1H.
What are the key properties of ethyl 3-(N-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonylanilino)propanoate;hydroiodide?
ethyl 3-(N-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonylanilino)propanoate;hydroiodide has a molecular weight of 668.53 g/mol, XLogP of 5.85, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(N-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonylanilino)propanoate;hydroiodide is sourced from PubChem (CID 70063811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).