ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-propylamino]acetate

C27H32N4O5 — CID 70065441

IUPACethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-propylamino]acetate
SMILES[H]/N=C(\N)c1ccc(CCC(=O)c2cn(C)c3ccc(OC(=O)N(CCC)CC(=O)OCC)cc23)cc1
InChIInChI=1S/C27H32N4O5/c1-4-14-31(17-25(33)35-5-2)27(34)36-20-11-12-23-21(15-20)22(16-30(23)3)24(32)13-8-18-6-9-19(10-7-18)26(28)29/h6-7,9-12,15-16H,4-5,8,13-14,17H2,1-3H3,(H3,28,29)
InChIKeyJANIAGZUUZGMIN-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.05
Rot. Bonds11

About ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-propylamino]acetate

ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-propylamino]acetate (PubChem CID 70065441) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-propylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-propylamino]acetate
PubChem CID70065441
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC Nameethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-propylamino]acetate
SMILES[H]/N=C(\N)c1ccc(CCC(=O)c2cn(C)c3ccc(OC(=O)N(CCC)CC(=O)OCC)cc23)cc1
InChIInChI=1S/C27H32N4O5/c1-4-14-31(17-25(33)35-5-2)27(34)36-20-11-12-23-21(15-20)22(16-30(23)3)24(32)13-8-18-6-9-19(10-7-18)26(28)29/h6-7,9-12,15-16H,4-5,8,13-14,17H2,1-3H3,(H3,28,29)
InChIKeyJANIAGZUUZGMIN-UHFFFAOYSA-N
XLogP4.05
TPSA127.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.05
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'}

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Related Compounds

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-[butylsulfonyl-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]amino]acetate;hydrochloride
CID 160915325
[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl] N-phenylcarbamate;hydrochloride
CID 70066202
3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-pyridazin-3-ylamino]propanoic acid;hydrochloride
CID 70065195
ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]-isoquinolin-5-ylsulfonylamino]acetate
CID 70063431
2-[butanoyl-[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-6-yl]amino]acetic acid
CID 70063350
ethyl 3-(4-carbamimidoylphenyl)propanoate
CID 23371374
ethyl 2-[[3-[2-(4-carbamimidoylphenyl)acetyl]-1-methylindol-6-yl]-(pyridine-3-carbonyl)amino]acetate;hydrochloride
CID 70066051
ethyl 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-[(4-carbamimidoylphenyl)methyl]amino]acetate
CID 15516404
[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl] hydrogen carbonate
CID 70064762
[3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl] hydrogen carbonate;pyrrolidine-1-carboxamide
CID 70066415

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-propylamino]acetate?
The IUPAC name of ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-propylamino]acetate (CID 70065441) is ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-propylamino]acetate.
What is the SMILES notation for ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-propylamino]acetate?
The canonical SMILES for ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-propylamino]acetate is [H]/N=C(\N)c1ccc(CCC(=O)c2cn(C)c3ccc(OC(=O)N(CCC)CC(=O)OCC)cc23)cc1.
What is the InChIKey of ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-propylamino]acetate?
The InChIKey is JANIAGZUUZGMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-4-14-31(17-25(33)35-5-2)27(34)36-20-11-12-23-21(15-20)22(16-30(23)3)24(32)13-8-18-6-9-19(10-7-18)26(28)29/h6-7,9-12,15-16H,4-5,8,13-14,17H2,1-3H3,(H3,28,29).
What are the key properties of ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-propylamino]acetate?
ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-propylamino]acetate has a molecular weight of 492.58 g/mol, XLogP of 4.05, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-propylamino]acetate is sourced from PubChem (CID 70065441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).