N'-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]thiophene-2-carboximidamide;N'-[1-(2-phenylethyl)indol-6-yl]thiophene-2-carboximidamide

C38H39N7S2 — CID 66912489

IUPACN'-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]thiophene-2-carboximidamide;N'-[1-(2-phenylethyl)indol-6-yl]thiophene-2-carboximidamide
SMILESCN(C)CCc1c[nH]c2ccc(/N=C(\N)c3cccs3)cc12.N/C(=N\c1ccc2ccn(CCc3ccccc3)c2c1)c1cccs1
InChIInChI=1S/C21H19N3S.C17H20N4S/c22-21(20-7-4-14-25-20)23-18-9-8-17-11-13-24(19(17)15-18)12-10-16-5-2-1-3-6-16;1-21(2)8-7-12-11-19-15-6-5-13(10-14(12)15)20-17(18)16-4-3-9-22-16/h1-9,11,13-15H,10,12H2,(H2,22,23);3-6,9-11,19H,7-8H2,1-2H3,(H2,18,20)
InChIKeyWCJPJBJCDGUDEG-UHFFFAOYSA-N
MW657.91 g/mol
LogP8.35
Rot. Bonds10

About N'-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]thiophene-2-carboximidamide;N'-[1-(2-phenylethyl)indol-6-yl]thiophene-2-carboximidamide

N'-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]thiophene-2-carboximidamide;N'-[1-(2-phenylethyl)indol-6-yl]thiophene-2-carboximidamide (PubChem CID 66912489) has the molecular formula C38H39N7S2 and a molecular weight of 657.91 g/mol. Its IUPAC name is N'-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]thiophene-2-carboximidamide;N'-[1-(2-phenylethyl)indol-6-yl]thiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]thiophene-2-carboximidamide;N'-[1-(2-phenylethyl)indol-6-yl]thiophene-2-carboximidamide
PubChem CID66912489
Molecular FormulaC38H39N7S2
Molecular Weight657.91 g/mol
Exact Mass657.27
IUPAC NameN'-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]thiophene-2-carboximidamide;N'-[1-(2-phenylethyl)indol-6-yl]thiophene-2-carboximidamide
SMILESCN(C)CCc1c[nH]c2ccc(/N=C(\N)c3cccs3)cc12.N/C(=N\c1ccc2ccn(CCc3ccccc3)c2c1)c1cccs1
InChIInChI=1S/C21H19N3S.C17H20N4S/c22-21(20-7-4-14-25-20)23-18-9-8-17-11-13-24(19(17)15-18)12-10-16-5-2-1-3-6-16;1-21(2)8-7-12-11-19-15-6-5-13(10-14(12)15)20-17(18)16-4-3-9-22-16/h1-9,11,13-15H,10,12H2,(H2,22,23);3-6,9-11,19H,7-8H2,1-2H3,(H2,18,20)
InChIKeyWCJPJBJCDGUDEG-UHFFFAOYSA-N
XLogP8.35
TPSA100.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.91
LogP ≤ 58.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[2-(dimethylamino)ethyl]-1H-indol-5-yl]thiophene-2-carboximidamide;N'-[1-(2-phenylethyl)indol-6-yl]thiophene-2-carboximidamide?
The IUPAC name of N'-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]thiophene-2-carboximidamide;N'-[1-(2-phenylethyl)indol-6-yl]thiophene-2-carboximidamide (CID 66912489) is N'-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]thiophene-2-carboximidamide;N'-[1-(2-phenylethyl)indol-6-yl]thiophene-2-carboximidamide.
What is the SMILES notation for N'-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]thiophene-2-carboximidamide;N'-[1-(2-phenylethyl)indol-6-yl]thiophene-2-carboximidamide?
The canonical SMILES for N'-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]thiophene-2-carboximidamide;N'-[1-(2-phenylethyl)indol-6-yl]thiophene-2-carboximidamide is CN(C)CCc1c[nH]c2ccc(/N=C(\N)c3cccs3)cc12.N/C(=N\c1ccc2ccn(CCc3ccccc3)c2c1)c1cccs1.
What is the InChIKey of N'-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]thiophene-2-carboximidamide;N'-[1-(2-phenylethyl)indol-6-yl]thiophene-2-carboximidamide?
The InChIKey is WCJPJBJCDGUDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3S.C17H20N4S/c22-21(20-7-4-14-25-20)23-18-9-8-17-11-13-24(19(17)15-18)12-10-16-5-2-1-3-6-16;1-21(2)8-7-12-11-19-15-6-5-13(10-14(12)15)20-17(18)16-4-3-9-22-16/h1-9,11,13-15H,10,12H2,(H2,22,23);3-6,9-11,19H,7-8H2,1-2H3,(H2,18,20).
What are the key properties of N'-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]thiophene-2-carboximidamide;N'-[1-(2-phenylethyl)indol-6-yl]thiophene-2-carboximidamide?
N'-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]thiophene-2-carboximidamide;N'-[1-(2-phenylethyl)indol-6-yl]thiophene-2-carboximidamide has a molecular weight of 657.91 g/mol, XLogP of 8.35, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]thiophene-2-carboximidamide;N'-[1-(2-phenylethyl)indol-6-yl]thiophene-2-carboximidamide is sourced from PubChem (CID 66912489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).