2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine

C24H33N7 — CID 111973744

IUPAC2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
SMILESC/N=C(/NCCc1c[nH]c2cc(C)ccc12)NCc1ccnc(N2CCN(C)CC2)c1
InChIInChI=1S/C24H33N7/c1-18-4-5-21-20(17-28-22(21)14-18)7-9-27-24(25-2)29-16-19-6-8-26-23(15-19)31-12-10-30(3)11-13-31/h4-6,8,14-15,17,28H,7,9-13,16H2,1-3H3,(H2,25,27,29)
InChIKeyPYGDMAAHXPBDID-UHFFFAOYSA-N
MW419.58 g/mol
LogP2.53
Rot. Bonds6

About 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine

2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine (PubChem CID 111973744) has the molecular formula C24H33N7 and a molecular weight of 419.58 g/mol. Its IUPAC name is 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
PubChem CID111973744
Molecular FormulaC24H33N7
Molecular Weight419.58 g/mol
Exact Mass419.28
IUPAC Name2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
SMILESC/N=C(/NCCc1c[nH]c2cc(C)ccc12)NCc1ccnc(N2CCN(C)CC2)c1
InChIInChI=1S/C24H33N7/c1-18-4-5-21-20(17-28-22(21)14-18)7-9-27-24(25-2)29-16-19-6-8-26-23(15-19)31-12-10-30(3)11-13-31/h4-6,8,14-15,17,28H,7,9-13,16H2,1-3H3,(H2,25,27,29)
InChIKeyPYGDMAAHXPBDID-UHFFFAOYSA-N
XLogP2.53
TPSA71.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.58
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(2-chlorophenyl)ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111883279
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111973598
1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea
CID 86875693
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955412
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111358222
2-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111934637
2-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-pentylguanidine;hydroiodide
CID 111128632
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111973659
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111092552
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111973628
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111974184
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377106

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine (CID 111973744) is 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine is C/N=C(/NCCc1c[nH]c2cc(C)ccc12)NCc1ccnc(N2CCN(C)CC2)c1.
What is the InChIKey of 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine?
The InChIKey is PYGDMAAHXPBDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7/c1-18-4-5-21-20(17-28-22(21)14-18)7-9-27-24(25-2)29-16-19-6-8-26-23(15-19)31-12-10-30(3)11-13-31/h4-6,8,14-15,17,28H,7,9-13,16H2,1-3H3,(H2,25,27,29).
What are the key properties of 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine?
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine has a molecular weight of 419.58 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111973744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).