2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

C21H34IN5 — CID 111318557

IUPAC2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1c(C)[nH]c2ccccc12)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C21H33N5.HI/c1-15(2)26-13-10-17(11-14-26)25-21(22-4)23-12-9-18-16(3)24-20-8-6-5-7-19(18)20;/h5-8,15,17,24H,9-14H2,1-4H3,(H2,22,23,25);1H
InChIKeyHYNBNHRWTROYMI-UHFFFAOYSA-N
MW483.44 g/mol
LogP3.67
Rot. Bonds5

About 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111318557) has the molecular formula C21H34IN5 and a molecular weight of 483.44 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111318557
Molecular FormulaC21H34IN5
Molecular Weight483.44 g/mol
Exact Mass483.19
IUPAC Name2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1c(C)[nH]c2ccccc12)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C21H33N5.HI/c1-15(2)26-13-10-17(11-14-26)25-21(22-4)23-12-9-18-16(3)24-20-8-6-5-7-19(18)20;/h5-8,15,17,24H,9-14H2,1-4H3,(H2,22,23,25);1H
InChIKeyHYNBNHRWTROYMI-UHFFFAOYSA-N
XLogP3.67
TPSA55.45 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.44
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018758
2-methyl-1-(3-methylbutyl)-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 110978462
2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111316557
2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351457
1-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine
CID 119155699
1-[2-(2,6-dimethylphenoxy)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317094
1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111237051
1-(2-methoxyethyl)-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine
CID 110941362
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111795707
2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111317815
1-(3-anilinopropyl)-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318808
1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 119156636

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (CID 111318557) is 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is C/N=C(\NCCc1c(C)[nH]c2ccccc12)NC1CCN(C(C)C)CC1.I.
What is the InChIKey of 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is HYNBNHRWTROYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5.HI/c1-15(2)26-13-10-17(11-14-26)25-21(22-4)23-12-9-18-16(3)24-20-8-6-5-7-19(18)20;/h5-8,15,17,24H,9-14H2,1-4H3,(H2,22,23,25);1H.
What are the key properties of 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 483.44 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111318557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).