2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide

C16H25IN4 — CID 111127001

IUPAC2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2cc(C)ccc12)NC(C)C.I
InChIInChI=1S/C16H24N4.HI/c1-11(2)20-16(17-4)18-8-7-13-10-19-15-9-12(3)5-6-14(13)15;/h5-6,9-11,19H,7-8H2,1-4H3,(H2,17,18,20);1H
InChIKeyXMVWXCUFXRBGFI-UHFFFAOYSA-N
MW400.31 g/mol
LogP3.21
Rot. Bonds4

About 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide

2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide (PubChem CID 111127001) has the molecular formula C16H25IN4 and a molecular weight of 400.31 g/mol. Its IUPAC name is 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide
PubChem CID111127001
Molecular FormulaC16H25IN4
Molecular Weight400.31 g/mol
Exact Mass400.11
IUPAC Name2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2cc(C)ccc12)NC(C)C.I
InChIInChI=1S/C16H24N4.HI/c1-11(2)20-16(17-4)18-8-7-13-10-19-15-9-12(3)5-6-14(13)15;/h5-6,9-11,19H,7-8H2,1-4H3,(H2,17,18,20);1H
InChIKeyXMVWXCUFXRBGFI-UHFFFAOYSA-N
XLogP3.21
TPSA52.21 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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

2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111973964
N,N-dimethyl-3-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111973793
1-[2-[ethyl(methyl)amino]ethyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111973940
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111264534
1-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-propan-2-ylguanidine
CID 111126570
N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110934410
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(3-methylsulfonylpropyl)guanidine
CID 111973790
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111608451
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111973628
3-methyl-N-[2-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111974109
N-[2-(6-methyl-1H-indol-3-yl)ethyl]propan-2-amine
CID 82493176
1-(3-cyclopentyloxypropyl)-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111974437

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide (CID 111127001) is 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide is C/N=C(/NCCc1c[nH]c2cc(C)ccc12)NC(C)C.I.
What is the InChIKey of 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide?
The InChIKey is XMVWXCUFXRBGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4.HI/c1-11(2)20-16(17-4)18-8-7-13-10-19-15-9-12(3)5-6-14(13)15;/h5-6,9-11,19H,7-8H2,1-4H3,(H2,17,18,20);1H.
What are the key properties of 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide?
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide has a molecular weight of 400.31 g/mol, XLogP of 3.21, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111127001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).