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

C18H29IN4 — CID 110978462

IUPAC2-methyl-1-(3-methylbutyl)-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1c(C)[nH]c2ccccc12)NCCC(C)C.I
InChIInChI=1S/C18H28N4.HI/c1-13(2)9-11-20-18(19-4)21-12-10-15-14(3)22-17-8-6-5-7-16(15)17;/h5-8,13,22H,9-12H2,1-4H3,(H2,19,20,21);1H
InChIKeyQSCNOGPVKBXBOW-UHFFFAOYSA-N
MW428.36 g/mol
LogP3.85
Rot. Bonds6

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

2-methyl-1-(3-methylbutyl)-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 110978462) has the molecular formula C18H29IN4 and a molecular weight of 428.36 g/mol. Its IUPAC name is 2-methyl-1-(3-methylbutyl)-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(3-methylbutyl)-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
PubChem CID110978462
Molecular FormulaC18H29IN4
Molecular Weight428.36 g/mol
Exact Mass428.14
IUPAC Name2-methyl-1-(3-methylbutyl)-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1c(C)[nH]c2ccccc12)NCCC(C)C.I
InChIInChI=1S/C18H28N4.HI/c1-13(2)9-11-20-18(19-4)21-12-10-15-14(3)22-17-8-6-5-7-16(15)17;/h5-8,13,22H,9-12H2,1-4H3,(H2,19,20,21);1H
InChIKeyQSCNOGPVKBXBOW-UHFFFAOYSA-N
XLogP3.85
TPSA52.21 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 53.85
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': 'iodine', '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-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-prop-2-enylguanidine
CID 110981811
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
1-(3-methoxypropyl)-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine
CID 110975381
1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111237051
1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 119156636
2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111612022
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine
CID 110999155
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
1-[(2,5-dimethylfuran-3-yl)methyl]-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111580800

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylbutyl)-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(3-methylbutyl)-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (CID 110978462) is 2-methyl-1-(3-methylbutyl)-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(3-methylbutyl)-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(3-methylbutyl)-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is C/N=C(/NCCc1c(C)[nH]c2ccccc12)NCCC(C)C.I.
What is the InChIKey of 2-methyl-1-(3-methylbutyl)-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The InChIKey is QSCNOGPVKBXBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4.HI/c1-13(2)9-11-20-18(19-4)21-12-10-15-14(3)22-17-8-6-5-7-16(15)17;/h5-8,13,22H,9-12H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-(3-methylbutyl)-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
2-methyl-1-(3-methylbutyl)-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 428.36 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylbutyl)-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110978462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).