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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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).