1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine

C22H29N5O2S — CID 111910749

IUPAC1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
SMILESC/N=C(\NCCS(=O)(=O)N1CCc2ccccc21)NC1CCN(c2ccccc2)C1
InChIInChI=1S/C22H29N5O2S/c1-23-22(25-19-12-14-26(17-19)20-8-3-2-4-9-20)24-13-16-30(28,29)27-15-11-18-7-5-6-10-21(18)27/h2-10,19H,11-17H2,1H3,(H2,23,24,25)
InChIKeyXJMJDOUIRXJYFT-UHFFFAOYSA-N
MW427.57 g/mol
LogP1.82
Rot. Bonds6

About 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine

1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine (PubChem CID 111910749) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine.

Molecular Properties

Compound Name1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
PubChem CID111910749
Molecular FormulaC22H29N5O2S
Molecular Weight427.57 g/mol
Exact Mass427.20
IUPAC Name1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
SMILESC/N=C(\NCCS(=O)(=O)N1CCc2ccccc21)NC1CCN(c2ccccc2)C1
InChIInChI=1S/C22H29N5O2S/c1-23-22(25-19-12-14-26(17-19)20-8-3-2-4-9-20)24-13-16-30(28,29)27-15-11-18-7-5-6-10-21(18)27/h2-10,19H,11-17H2,1H3,(H2,23,24,25)
InChIKeyXJMJDOUIRXJYFT-UHFFFAOYSA-N
XLogP1.82
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 51.82
H-Bond Donors ≤ 52
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-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-pentylguanidine
CID 111129065
2-methyl-1-(3-methylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111910773
1-(3-benzylsulfonylpropyl)-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909372
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111635607
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909759
2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909281
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909705
N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109444231
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910478
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111262556
tert-butyl N-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]carbamate
CID 111911081
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910316

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine?
The IUPAC name of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine (CID 111910749) is 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine.
What is the SMILES notation for 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine?
The canonical SMILES for 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine is C/N=C(\NCCS(=O)(=O)N1CCc2ccccc21)NC1CCN(c2ccccc2)C1.
What is the InChIKey of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine?
The InChIKey is XJMJDOUIRXJYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2S/c1-23-22(25-19-12-14-26(17-19)20-8-3-2-4-9-20)24-13-16-30(28,29)27-15-11-18-7-5-6-10-21(18)27/h2-10,19H,11-17H2,1H3,(H2,23,24,25).
What are the key properties of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine?
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine has a molecular weight of 427.57 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine is sourced from PubChem (CID 111910749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).