2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-prop-2-enylguanidine

C16H22N4 — CID 110981811

IUPAC2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCCc1c(C)[nH]c2ccccc12
InChIInChI=1S/C16H22N4/c1-4-10-18-16(17-3)19-11-9-13-12(2)20-15-8-6-5-7-14(13)15/h4-8,20H,1,9-11H2,2-3H3,(H2,17,18,19)
InChIKeyJCYMSCGTLIHTLU-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.37
Rot. Bonds5

About 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-prop-2-enylguanidine

2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-prop-2-enylguanidine (PubChem CID 110981811) has the molecular formula C16H22N4 and a molecular weight of 270.38 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-prop-2-enylguanidine
PubChem CID110981811
Molecular FormulaC16H22N4
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC Name2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCCc1c(C)[nH]c2ccccc12
InChIInChI=1S/C16H22N4/c1-4-10-18-16(17-3)19-11-9-13-12(2)20-15-8-6-5-7-14(13)15/h4-8,20H,1,9-11H2,2-3H3,(H2,17,18,19)
InChIKeyJCYMSCGTLIHTLU-UHFFFAOYSA-N
XLogP2.37
TPSA52.21 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxyethyl)-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine
CID 110941362
2-methyl-1-(3-methylbutyl)-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 110978462
1-(3-methoxypropyl)-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine
CID 110975381
2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351457
2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629449
2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111612022
2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111941129
1-(3-butoxypropyl)-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111240301
2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111934519
1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 119156636
1-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine
CID 119155699
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111881761

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-prop-2-enylguanidine?
The IUPAC name of 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-prop-2-enylguanidine (CID 110981811) is 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-prop-2-enylguanidine?
The canonical SMILES for 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-prop-2-enylguanidine is C=CCN/C(=N\C)NCCc1c(C)[nH]c2ccccc12.
What is the InChIKey of 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-prop-2-enylguanidine?
The InChIKey is JCYMSCGTLIHTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4/c1-4-10-18-16(17-3)19-11-9-13-12(2)20-15-8-6-5-7-14(13)15/h4-8,20H,1,9-11H2,2-3H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-prop-2-enylguanidine?
2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-prop-2-enylguanidine has a molecular weight of 270.38 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 110981811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).