N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide

C20H31IN4O — CID 111734626

IUPACN-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC(=O)N1CCc2ccccc21)N1CCC(CC(C)C)C1.I
InChIInChI=1S/C20H30N4O.HI/c1-15(2)12-16-8-10-23(14-16)20(21-3)22-13-19(25)24-11-9-17-6-4-5-7-18(17)24;/h4-7,15-16H,8-14H2,1-3H3,(H,21,22);1H
InChIKeyHGQSQTHWPGKEFW-UHFFFAOYSA-N
MW470.40 g/mol
LogP3.14
Rot. Bonds4

About N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide

N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111734626) has the molecular formula C20H31IN4O and a molecular weight of 470.40 g/mol. Its IUPAC name is N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111734626
Molecular FormulaC20H31IN4O
Molecular Weight470.40 g/mol
Exact Mass470.15
IUPAC NameN-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC(=O)N1CCc2ccccc21)N1CCC(CC(C)C)C1.I
InChIInChI=1S/C20H30N4O.HI/c1-15(2)12-16-8-10-23(14-16)20(21-3)22-13-19(25)24-11-9-17-6-4-5-7-18(17)24;/h4-7,15-16H,8-14H2,1-3H3,(H,21,22);1H
InChIKeyHGQSQTHWPGKEFW-UHFFFAOYSA-N
XLogP3.14
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

3-benzyl-N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111725301
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111747993
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742627
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378218
2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-phenylacetamide
CID 111734495
N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109441773
ethyl 1-[N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110994481
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119143575
N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946419
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002184
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734110
methyl 1-[N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111251881

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111734626) is N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCC(=O)N1CCc2ccccc21)N1CCC(CC(C)C)C1.I.
What is the InChIKey of N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is HGQSQTHWPGKEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O.HI/c1-15(2)12-16-8-10-23(14-16)20(21-3)22-13-19(25)24-11-9-17-6-4-5-7-18(17)24;/h4-7,15-16H,8-14H2,1-3H3,(H,21,22);1H.
What are the key properties of N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide?
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 470.40 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111734626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).