3-(ethenylamino)-N'-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-5-(5-methylfuran-2-yl)thiophene-2-carboximidamide

C24H25FN4OS — CID 89210176

IUPAC3-(ethenylamino)-N'-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-5-(5-methylfuran-2-yl)thiophene-2-carboximidamide
SMILESC=CNc1cc(-c2ccc(C)o2)sc1/C(N)=N/CCc1c(C)[nH]c2c(F)ccc(C)c12
InChIInChI=1S/C24H25FN4OS/c1-5-27-18-12-20(19-9-7-14(3)30-19)31-23(18)24(26)28-11-10-16-15(4)29-22-17(25)8-6-13(2)21(16)22/h5-9,12,27,29H,1,10-11H2,2-4H3,(H2,26,28)
InChIKeyDTYXDGGKLWHGBO-UHFFFAOYSA-N
MW436.56 g/mol
LogP6.06
Rot. Bonds7

About 3-(ethenylamino)-N'-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-5-(5-methylfuran-2-yl)thiophene-2-carboximidamide

3-(ethenylamino)-N'-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-5-(5-methylfuran-2-yl)thiophene-2-carboximidamide (PubChem CID 89210176) has the molecular formula C24H25FN4OS and a molecular weight of 436.56 g/mol. Its IUPAC name is 3-(ethenylamino)-N'-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-5-(5-methylfuran-2-yl)thiophene-2-carboximidamide.

Molecular Properties

Compound Name3-(ethenylamino)-N'-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-5-(5-methylfuran-2-yl)thiophene-2-carboximidamide
PubChem CID89210176
Molecular FormulaC24H25FN4OS
Molecular Weight436.56 g/mol
Exact Mass436.17
IUPAC Name3-(ethenylamino)-N'-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-5-(5-methylfuran-2-yl)thiophene-2-carboximidamide
SMILESC=CNc1cc(-c2ccc(C)o2)sc1/C(N)=N/CCc1c(C)[nH]c2c(F)ccc(C)c12
InChIInChI=1S/C24H25FN4OS/c1-5-27-18-12-20(19-9-7-14(3)30-19)31-23(18)24(26)28-11-10-16-15(4)29-22-17(25)8-6-13(2)21(16)22/h5-9,12,27,29H,1,10-11H2,2-4H3,(H2,26,28)
InChIKeyDTYXDGGKLWHGBO-UHFFFAOYSA-N
XLogP6.06
TPSA79.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 56.06
H-Bond Donors ≤ 53
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

CID 145954212
CID 145954212
CID 145973597
CID 145973597
CID 89486930
CID 89486930
CID 89486972
CID 89486972
CID 89487144
CID 89487144
CID 89496044
CID 89496044
CID 89496075
CID 89496075
CID 9879628
CID 9879628
CID 1263249
CID 1263249
CID 25161160
CID 25161160
CID 57440207
CID 57440207
CID 89209766
CID 89209766

Frequently Asked Questions

What is the IUPAC name of 3-(ethenylamino)-N'-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-5-(5-methylfuran-2-yl)thiophene-2-carboximidamide?
The IUPAC name of 3-(ethenylamino)-N'-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-5-(5-methylfuran-2-yl)thiophene-2-carboximidamide (CID 89210176) is 3-(ethenylamino)-N'-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-5-(5-methylfuran-2-yl)thiophene-2-carboximidamide.
What is the SMILES notation for 3-(ethenylamino)-N'-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-5-(5-methylfuran-2-yl)thiophene-2-carboximidamide?
The canonical SMILES for 3-(ethenylamino)-N'-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-5-(5-methylfuran-2-yl)thiophene-2-carboximidamide is C=CNc1cc(-c2ccc(C)o2)sc1/C(N)=N/CCc1c(C)[nH]c2c(F)ccc(C)c12.
What is the InChIKey of 3-(ethenylamino)-N'-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-5-(5-methylfuran-2-yl)thiophene-2-carboximidamide?
The InChIKey is DTYXDGGKLWHGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4OS/c1-5-27-18-12-20(19-9-7-14(3)30-19)31-23(18)24(26)28-11-10-16-15(4)29-22-17(25)8-6-13(2)21(16)22/h5-9,12,27,29H,1,10-11H2,2-4H3,(H2,26,28).
What are the key properties of 3-(ethenylamino)-N'-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-5-(5-methylfuran-2-yl)thiophene-2-carboximidamide?
3-(ethenylamino)-N'-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-5-(5-methylfuran-2-yl)thiophene-2-carboximidamide has a molecular weight of 436.56 g/mol, XLogP of 6.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethenylamino)-N'-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-5-(5-methylfuran-2-yl)thiophene-2-carboximidamide is sourced from PubChem (CID 89210176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).