ethyl 4-[N-ethyl-N'-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

C21H32IN5O2 — CID 111164580

IUPACethyl 4-[N-ethyl-N'-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCc1c(C)[nH]c2ccccc12)N1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C21H31N5O2.HI/c1-4-22-20(25-12-14-26(15-13-25)21(27)28-5-2)23-11-10-17-16(3)24-19-9-7-6-8-18(17)19;/h6-9,24H,4-5,10-15H2,1-3H3,(H,22,23);1H
InChIKeyCXSYWQRMSSOGHC-UHFFFAOYSA-N
MW513.42 g/mol
LogP3.38
Rot. Bonds5

About ethyl 4-[N-ethyl-N'-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

ethyl 4-[N-ethyl-N'-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111164580) has the molecular formula C21H32IN5O2 and a molecular weight of 513.42 g/mol. Its IUPAC name is ethyl 4-[N-ethyl-N'-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[N-ethyl-N'-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111164580
Molecular FormulaC21H32IN5O2
Molecular Weight513.42 g/mol
Exact Mass513.16
IUPAC Nameethyl 4-[N-ethyl-N'-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCc1c(C)[nH]c2ccccc12)N1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C21H31N5O2.HI/c1-4-22-20(25-12-14-26(15-13-25)21(27)28-5-2)23-11-10-17-16(3)24-19-9-7-6-8-18(17)19;/h6-9,24H,4-5,10-15H2,1-3H3,(H,22,23);1H
InChIKeyCXSYWQRMSSOGHC-UHFFFAOYSA-N
XLogP3.38
TPSA72.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.42
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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 4-[N'-[2-(2,6-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164474
ethyl 4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazine-1-carboxylate
CID 31899581
ethyl 4-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111163475
ethyl 4-[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162577
ethyl 4-[N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162836
ethyl 4-[N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164552
ethyl 4-[N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164792
N'-[2-(2-methyl-1H-indol-3-yl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111095535
ethyl 4-[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162578
ethyl 4-(N'-butyl-N-ethylcarbamimidoyl)piperazine-1-carboxylate;hydroiodide
CID 111163768
1-butan-2-yl-3-ethyl-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 110944967
ethyl 4-[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162745

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-ethyl-N'-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[N-ethyl-N'-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111164580) is ethyl 4-[N-ethyl-N'-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[N-ethyl-N'-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[N-ethyl-N'-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is CCN/C(=N\CCc1c(C)[nH]c2ccccc12)N1CCN(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 4-[N-ethyl-N'-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is CXSYWQRMSSOGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2.HI/c1-4-22-20(25-12-14-26(15-13-25)21(27)28-5-2)23-11-10-17-16(3)24-19-9-7-6-8-18(17)19;/h6-9,24H,4-5,10-15H2,1-3H3,(H,22,23);1H.
What are the key properties of ethyl 4-[N-ethyl-N'-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
ethyl 4-[N-ethyl-N'-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 513.42 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-ethyl-N'-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111164580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).