1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine

C25H31N5O — CID 111559026

IUPAC1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine
SMILESC/N=C(\NCCCC(=O)N1Cc2ccccc2C1)NCCc1c[nH]c2cccc(C)c12
InChIInChI=1S/C25H31N5O/c1-18-7-5-10-22-24(18)19(15-29-22)12-14-28-25(26-2)27-13-6-11-23(31)30-16-20-8-3-4-9-21(20)17-30/h3-5,7-10,15,29H,6,11-14,16-17H2,1-2H3,(H2,26,27,28)
InChIKeyRYIZRQMINZQMIG-UHFFFAOYSA-N
MW417.56 g/mol
LogP3.51
Rot. Bonds7

About 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine

1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine (PubChem CID 111559026) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine
PubChem CID111559026
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC Name1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine
SMILESC/N=C(\NCCCC(=O)N1Cc2ccccc2C1)NCCc1c[nH]c2cccc(C)c12
InChIInChI=1S/C25H31N5O/c1-18-7-5-10-22-24(18)19(15-29-22)12-14-28-25(26-2)27-13-6-11-23(31)30-16-20-8-3-4-9-21(20)17-30/h3-5,7-10,15,29H,6,11-14,16-17H2,1-2H3,(H2,26,27,28)
InChIKeyRYIZRQMINZQMIG-UHFFFAOYSA-N
XLogP3.51
TPSA72.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-pentylguanidine;hydroiodide
CID 111129462
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111559097
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111558711
tert-butyl N-[3-[[N'-methyl-N-[2-(4-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887478
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111559094
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111607766
4-(methylamino)-N-[2-(4-methyl-1H-indol-3-yl)ethyl]butanamide
CID 119774506
1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111233507
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111652674
2-methyl-1-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-(1-phenylethyl)guanidine
CID 110949844
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111558720
ethyl 4-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 110996155

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine?
The IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine (CID 111559026) is 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine.
What is the SMILES notation for 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine?
The canonical SMILES for 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine is C/N=C(\NCCCC(=O)N1Cc2ccccc2C1)NCCc1c[nH]c2cccc(C)c12.
What is the InChIKey of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine?
The InChIKey is RYIZRQMINZQMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O/c1-18-7-5-10-22-24(18)19(15-29-22)12-14-28-25(26-2)27-13-6-11-23(31)30-16-20-8-3-4-9-21(20)17-30/h3-5,7-10,15,29H,6,11-14,16-17H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine?
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine has a molecular weight of 417.56 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine is sourced from PubChem (CID 111559026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).