1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide

C20H28IN5 — CID 111984120

IUPAC1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccn(C)c1)NCCCc1c[nH]c2ccccc12.I
InChIInChI=1S/C20H27N5.HI/c1-3-21-20(24-13-16-10-12-25(2)15-16)22-11-6-7-17-14-23-19-9-5-4-8-18(17)19;/h4-5,8-10,12,14-15,23H,3,6-7,11,13H2,1-2H3,(H2,21,22,24);1H
InChIKeyHWDYBIZZRLPEIV-UHFFFAOYSA-N
MW465.38 g/mol
LogP3.81
Rot. Bonds7

About 1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111984120) has the molecular formula C20H28IN5 and a molecular weight of 465.38 g/mol. Its IUPAC name is 1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111984120
Molecular FormulaC20H28IN5
Molecular Weight465.38 g/mol
Exact Mass465.14
IUPAC Name1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccn(C)c1)NCCCc1c[nH]c2ccccc12.I
InChIInChI=1S/C20H27N5.HI/c1-3-21-20(24-13-16-10-12-25(2)15-16)22-11-6-7-17-14-23-19-9-5-4-8-18(17)19;/h4-5,8-10,12,14-15,23H,3,6-7,11,13H2,1-2H3,(H2,21,22,24);1H
InChIKeyHWDYBIZZRLPEIV-UHFFFAOYSA-N
XLogP3.81
TPSA57.14 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[(3-methoxyphenyl)methyl]guanidine
CID 111753307
1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111753311
1-butyl-3-ethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 111966941
1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111753406
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110995466
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine
CID 111791088
N-butyl-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 110995951
1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111753247
1-ethyl-2-[2-(1H-indol-3-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 110996306
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110996502
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110997224
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-propylguanidine
CID 110996369

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide (CID 111984120) is 1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccn(C)c1)NCCCc1c[nH]c2ccccc12.I.
What is the InChIKey of 1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is HWDYBIZZRLPEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5.HI/c1-3-21-20(24-13-16-10-12-25(2)15-16)22-11-6-7-17-14-23-19-9-5-4-8-18(17)19;/h4-5,8-10,12,14-15,23H,3,6-7,11,13H2,1-2H3,(H2,21,22,24);1H.
What are the key properties of 1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 465.38 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111984120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).