2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine

C26H29N5O — CID 111973888

IUPAC2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
SMILESC/N=C(/NCCc1c[nH]c2cc(C)ccc12)NCc1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C26H29N5O/c1-19-6-11-24-21(17-30-25(24)15-19)12-14-29-26(27-2)31-16-20-7-9-23(10-8-20)32-18-22-5-3-4-13-28-22/h3-11,13,15,17,30H,12,14,16,18H2,1-2H3,(H2,27,29,31)
InChIKeyKKRMYDFXWJDURW-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.36
Rot. Bonds8

About 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine

2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine (PubChem CID 111973888) has the molecular formula C26H29N5O and a molecular weight of 427.55 g/mol. Its IUPAC name is 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
PubChem CID111973888
Molecular FormulaC26H29N5O
Molecular Weight427.55 g/mol
Exact Mass427.24
IUPAC Name2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
SMILESC/N=C(/NCCc1c[nH]c2cc(C)ccc12)NCc1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C26H29N5O/c1-19-6-11-24-21(17-30-25(24)15-19)12-14-29-26(27-2)31-16-20-7-9-23(10-8-20)32-18-22-5-3-4-13-28-22/h3-11,13,15,17,30H,12,14,16,18H2,1-2H3,(H2,27,29,31)
InChIKeyKKRMYDFXWJDURW-UHFFFAOYSA-N
XLogP4.36
TPSA74.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111888955
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 110995203
2-methyl-1-(2-pyridin-2-ylethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111193960
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377106
N-methyl-2-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide
CID 111973862
2-methyl-1-propyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111227954
1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111973886
1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111973836
1-[(6-methoxy-2-pyridinyl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111974519
1-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111974486
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111395599
methyl N-[4-[[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111973921

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine (CID 111973888) is 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine is C/N=C(/NCCc1c[nH]c2cc(C)ccc12)NCc1ccc(OCc2ccccn2)cc1.
What is the InChIKey of 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The InChIKey is KKRMYDFXWJDURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O/c1-19-6-11-24-21(17-30-25(24)15-19)12-14-29-26(27-2)31-16-20-7-9-23(10-8-20)32-18-22-5-3-4-13-28-22/h3-11,13,15,17,30H,12,14,16,18H2,1-2H3,(H2,27,29,31).
What are the key properties of 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine has a molecular weight of 427.55 g/mol, XLogP of 4.36, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111973888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).