1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide

C21H29IN6S — CID 111826720

IUPAC1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1csc(N2CCCC2)n1)NCCc1c[nH]c2ccccc12.I
InChIInChI=1S/C21H28N6S.HI/c1-22-20(23-10-8-16-14-25-19-7-3-2-6-18(16)19)24-11-9-17-15-28-21(26-17)27-12-4-5-13-27;/h2-3,6-7,14-15,25H,4-5,8-13H2,1H3,(H2,22,23,24);1H
InChIKeyHXOUZMZMVSSIIU-UHFFFAOYSA-N
MW524.48 g/mol
LogP3.79
Rot. Bonds7

About 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide

1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111826720) has the molecular formula C21H29IN6S and a molecular weight of 524.48 g/mol. Its IUPAC name is 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111826720
Molecular FormulaC21H29IN6S
Molecular Weight524.48 g/mol
Exact Mass524.12
IUPAC Name1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1csc(N2CCCC2)n1)NCCc1c[nH]c2ccccc12.I
InChIInChI=1S/C21H28N6S.HI/c1-22-20(23-10-8-16-14-25-19-7-3-2-6-18(16)19)24-11-9-17-15-28-21(26-17)27-12-4-5-13-27;/h2-3,6-7,14-15,25H,4-5,8-13H2,1H3,(H2,22,23,24);1H
InChIKeyHXOUZMZMVSSIIU-UHFFFAOYSA-N
XLogP3.79
TPSA68.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.48
LogP ≤ 53.79
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111831251
1-(2-methoxyethyl)-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111825953
1-[3-(azepan-1-yl)propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110996654
1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111759640
1-(3-methoxypropyl)-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111826321
1-(2-imidazo[1,2-a]pyridin-2-ylethyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110996738
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111829956
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111831862
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111831633
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111688990
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 109428918
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110996202

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (CID 111826720) is 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCc1csc(N2CCCC2)n1)NCCc1c[nH]c2ccccc12.I.
What is the InChIKey of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is HXOUZMZMVSSIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6S.HI/c1-22-20(23-10-8-16-14-25-19-7-3-2-6-18(16)19)24-11-9-17-15-28-21(26-17)27-12-4-5-13-27;/h2-3,6-7,14-15,25H,4-5,8-13H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 524.48 g/mol, XLogP of 3.79, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111826720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).