N'-[1-[4-(methylamino)cyclohexyl]-2,3-dihydroindol-5-yl]thiophene-2-carboximidamide;dihydrochloride

C20H28Cl2N4S — CID 71484435

IUPACN'-[1-[4-(methylamino)cyclohexyl]-2,3-dihydroindol-5-yl]thiophene-2-carboximidamide;dihydrochloride
SMILESCNC1CCC(N2CCc3cc(/N=C(\N)c4cccs4)ccc32)CC1.Cl.Cl
InChIInChI=1S/C20H26N4S.2ClH/c1-22-15-4-7-17(8-5-15)24-11-10-14-13-16(6-9-18(14)24)23-20(21)19-3-2-12-25-19;;/h2-3,6,9,12-13,15,17,22H,4-5,7-8,10-11H2,1H3,(H2,21,23);2*1H
InChIKeyNAUGLCGXQTUMNB-UHFFFAOYSA-N
MW427.45 g/mol
LogP4.52
Rot. Bonds4

About N'-[1-[4-(methylamino)cyclohexyl]-2,3-dihydroindol-5-yl]thiophene-2-carboximidamide;dihydrochloride

N'-[1-[4-(methylamino)cyclohexyl]-2,3-dihydroindol-5-yl]thiophene-2-carboximidamide;dihydrochloride (PubChem CID 71484435) has the molecular formula C20H28Cl2N4S and a molecular weight of 427.45 g/mol. Its IUPAC name is N'-[1-[4-(methylamino)cyclohexyl]-2,3-dihydroindol-5-yl]thiophene-2-carboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-[1-[4-(methylamino)cyclohexyl]-2,3-dihydroindol-5-yl]thiophene-2-carboximidamide;dihydrochloride
PubChem CID71484435
Molecular FormulaC20H28Cl2N4S
Molecular Weight427.45 g/mol
Exact Mass426.14
IUPAC NameN'-[1-[4-(methylamino)cyclohexyl]-2,3-dihydroindol-5-yl]thiophene-2-carboximidamide;dihydrochloride
SMILESCNC1CCC(N2CCc3cc(/N=C(\N)c4cccs4)ccc32)CC1.Cl.Cl
InChIInChI=1S/C20H26N4S.2ClH/c1-22-15-4-7-17(8-5-15)24-11-10-14-13-16(6-9-18(14)24)23-20(21)19-3-2-12-25-19;;/h2-3,6,9,12-13,15,17,22H,4-5,7-8,10-11H2,1H3,(H2,21,23);2*1H
InChIKeyNAUGLCGXQTUMNB-UHFFFAOYSA-N
XLogP4.52
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 54.52
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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Frequently Asked Questions

What is the IUPAC name of N'-[1-[4-(methylamino)cyclohexyl]-2,3-dihydroindol-5-yl]thiophene-2-carboximidamide;dihydrochloride?
The IUPAC name of N'-[1-[4-(methylamino)cyclohexyl]-2,3-dihydroindol-5-yl]thiophene-2-carboximidamide;dihydrochloride (CID 71484435) is N'-[1-[4-(methylamino)cyclohexyl]-2,3-dihydroindol-5-yl]thiophene-2-carboximidamide;dihydrochloride.
What is the SMILES notation for N'-[1-[4-(methylamino)cyclohexyl]-2,3-dihydroindol-5-yl]thiophene-2-carboximidamide;dihydrochloride?
The canonical SMILES for N'-[1-[4-(methylamino)cyclohexyl]-2,3-dihydroindol-5-yl]thiophene-2-carboximidamide;dihydrochloride is CNC1CCC(N2CCc3cc(/N=C(\N)c4cccs4)ccc32)CC1.Cl.Cl.
What is the InChIKey of N'-[1-[4-(methylamino)cyclohexyl]-2,3-dihydroindol-5-yl]thiophene-2-carboximidamide;dihydrochloride?
The InChIKey is NAUGLCGXQTUMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4S.2ClH/c1-22-15-4-7-17(8-5-15)24-11-10-14-13-16(6-9-18(14)24)23-20(21)19-3-2-12-25-19;;/h2-3,6,9,12-13,15,17,22H,4-5,7-8,10-11H2,1H3,(H2,21,23);2*1H.
What are the key properties of N'-[1-[4-(methylamino)cyclohexyl]-2,3-dihydroindol-5-yl]thiophene-2-carboximidamide;dihydrochloride?
N'-[1-[4-(methylamino)cyclohexyl]-2,3-dihydroindol-5-yl]thiophene-2-carboximidamide;dihydrochloride has a molecular weight of 427.45 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[4-(methylamino)cyclohexyl]-2,3-dihydroindol-5-yl]thiophene-2-carboximidamide;dihydrochloride is sourced from PubChem (CID 71484435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).