N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;dihydrochloride

C18H22Cl2N4S — CID 56593711

IUPACN'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;dihydrochloride
SMILESCN1CCC(c2c[nH]c3cc(/N=C(\N)c4cccs4)ccc23)C1.Cl.Cl
InChIInChI=1S/C18H20N4S.2ClH/c1-22-7-6-12(11-22)15-10-20-16-9-13(4-5-14(15)16)21-18(19)17-3-2-8-23-17;;/h2-5,8-10,12,20H,6-7,11H2,1H3,(H2,19,21);2*1H
InChIKeyRTNBJOIWSBQDLZ-UHFFFAOYSA-N
MW397.38 g/mol
LogP4.53
Rot. Bonds3

About N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;dihydrochloride

N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;dihydrochloride (PubChem CID 56593711) has the molecular formula C18H22Cl2N4S and a molecular weight of 397.38 g/mol. Its IUPAC name is N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;dihydrochloride
PubChem CID56593711
Molecular FormulaC18H22Cl2N4S
Molecular Weight397.38 g/mol
Exact Mass396.09
IUPAC NameN'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;dihydrochloride
SMILESCN1CCC(c2c[nH]c3cc(/N=C(\N)c4cccs4)ccc23)C1.Cl.Cl
InChIInChI=1S/C18H20N4S.2ClH/c1-22-7-6-12(11-22)15-10-20-16-9-13(4-5-14(15)16)21-18(19)17-3-2-8-23-17;;/h2-5,8-10,12,20H,6-7,11H2,1H3,(H2,19,21);2*1H
InChIKeyRTNBJOIWSBQDLZ-UHFFFAOYSA-N
XLogP4.53
TPSA57.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;dihydrochloride?
The IUPAC name of N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;dihydrochloride (CID 56593711) is N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;dihydrochloride.
What is the SMILES notation for N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;dihydrochloride?
The canonical SMILES for N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;dihydrochloride is CN1CCC(c2c[nH]c3cc(/N=C(\N)c4cccs4)ccc23)C1.Cl.Cl.
What is the InChIKey of N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;dihydrochloride?
The InChIKey is RTNBJOIWSBQDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4S.2ClH/c1-22-7-6-12(11-22)15-10-20-16-9-13(4-5-14(15)16)21-18(19)17-3-2-8-23-17;;/h2-5,8-10,12,20H,6-7,11H2,1H3,(H2,19,21);2*1H.
What are the key properties of N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;dihydrochloride?
N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;dihydrochloride has a molecular weight of 397.38 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-6-yl]thiophene-2-carboximidamide;dihydrochloride is sourced from PubChem (CID 56593711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).