1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine

C21H31N5 — CID 111974400

IUPAC1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
SMILESC/N=C(/NCCc1c[nH]c2cc(C)ccc12)NCC1CCN(C2CC2)C1
InChIInChI=1S/C21H31N5/c1-15-3-6-19-17(13-24-20(19)11-15)7-9-23-21(22-2)25-12-16-8-10-26(14-16)18-4-5-18/h3,6,11,13,16,18,24H,4-5,7-10,12,14H2,1-2H3,(H2,22,23,25)
InChIKeyDIPFIVWRBZZVMR-UHFFFAOYSA-N
MW353.51 g/mol
LogP2.67
Rot. Bonds6

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

1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine (PubChem CID 111974400) has the molecular formula C21H31N5 and a molecular weight of 353.51 g/mol. Its IUPAC name is 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
PubChem CID111974400
Molecular FormulaC21H31N5
Molecular Weight353.51 g/mol
Exact Mass353.26
IUPAC Name1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
SMILESC/N=C(/NCCc1c[nH]c2cc(C)ccc12)NCC1CCN(C2CC2)C1
InChIInChI=1S/C21H31N5/c1-15-3-6-19-17(13-24-20(19)11-15)7-9-23-21(22-2)25-12-16-8-10-26(14-16)18-4-5-18/h3,6,11,13,16,18,24H,4-5,7-10,12,14H2,1-2H3,(H2,22,23,25)
InChIKeyDIPFIVWRBZZVMR-UHFFFAOYSA-N
XLogP2.67
TPSA55.45 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111260518
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111888693
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
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111338849
1-(3-cyclopentyloxypropyl)-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111974437
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111608451
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111972392
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277134
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127001
1-[2-[ethyl(methyl)amino]ethyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111973940
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111973964

Frequently Asked Questions

What is the IUPAC name of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine?
The IUPAC name of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine (CID 111974400) is 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine.
What is the SMILES notation for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine?
The canonical SMILES for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine is C/N=C(/NCCc1c[nH]c2cc(C)ccc12)NCC1CCN(C2CC2)C1.
What is the InChIKey of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine?
The InChIKey is DIPFIVWRBZZVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5/c1-15-3-6-19-17(13-24-20(19)11-15)7-9-23-21(22-2)25-12-16-8-10-26(14-16)18-4-5-18/h3,6,11,13,16,18,24H,4-5,7-10,12,14H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine?
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine has a molecular weight of 353.51 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine is sourced from PubChem (CID 111974400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).