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

C26H26F2N4OS — CID 89209766

IUPAC3-(ethenylamino)-N'-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-5-(2-fluoro-3-methoxyphenyl)thiophene-2-carboximidamide
SMILESC=CNc1cc(-c2cccc(OC)c2F)sc1/C(N)=N/CCc1c(C)[nH]c2c(F)ccc(C)c12
InChIInChI=1S/C26H26F2N4OS/c1-5-30-19-13-21(17-7-6-8-20(33-4)23(17)28)34-25(19)26(29)31-12-11-16-15(3)32-24-18(27)10-9-14(2)22(16)24/h5-10,13,30,32H,1,11-12H2,2-4H3,(H2,29,31)
InChIKeyBMTFYGNRHGTZJZ-UHFFFAOYSA-N
MW480.58 g/mol
LogP6.30
Rot. Bonds8

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

3-(ethenylamino)-N'-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-5-(2-fluoro-3-methoxyphenyl)thiophene-2-carboximidamide (PubChem CID 89209766) has the molecular formula C26H26F2N4OS and a molecular weight of 480.58 g/mol. Its IUPAC name is 3-(ethenylamino)-N'-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-5-(2-fluoro-3-methoxyphenyl)thiophene-2-carboximidamide.

Molecular Properties

Compound Name3-(ethenylamino)-N'-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-5-(2-fluoro-3-methoxyphenyl)thiophene-2-carboximidamide
PubChem CID89209766
Molecular FormulaC26H26F2N4OS
Molecular Weight480.58 g/mol
Exact Mass480.18
IUPAC Name3-(ethenylamino)-N'-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-5-(2-fluoro-3-methoxyphenyl)thiophene-2-carboximidamide
SMILESC=CNc1cc(-c2cccc(OC)c2F)sc1/C(N)=N/CCc1c(C)[nH]c2c(F)ccc(C)c12
InChIInChI=1S/C26H26F2N4OS/c1-5-30-19-13-21(17-7-6-8-20(33-4)23(17)28)34-25(19)26(29)31-12-11-16-15(3)32-24-18(27)10-9-14(2)22(16)24/h5-10,13,30,32H,1,11-12H2,2-4H3,(H2,29,31)
InChIKeyBMTFYGNRHGTZJZ-UHFFFAOYSA-N
XLogP6.30
TPSA75.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.58
LogP ≤ 56.30
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-(2-fluoro-3-methoxyphenyl)thiophene-2-carboximidamide?
The IUPAC name of 3-(ethenylamino)-N'-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-5-(2-fluoro-3-methoxyphenyl)thiophene-2-carboximidamide (CID 89209766) is 3-(ethenylamino)-N'-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-5-(2-fluoro-3-methoxyphenyl)thiophene-2-carboximidamide.
What is the SMILES notation for 3-(ethenylamino)-N'-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-5-(2-fluoro-3-methoxyphenyl)thiophene-2-carboximidamide?
The canonical SMILES for 3-(ethenylamino)-N'-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-5-(2-fluoro-3-methoxyphenyl)thiophene-2-carboximidamide is C=CNc1cc(-c2cccc(OC)c2F)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-(2-fluoro-3-methoxyphenyl)thiophene-2-carboximidamide?
The InChIKey is BMTFYGNRHGTZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4OS/c1-5-30-19-13-21(17-7-6-8-20(33-4)23(17)28)34-25(19)26(29)31-12-11-16-15(3)32-24-18(27)10-9-14(2)22(16)24/h5-10,13,30,32H,1,11-12H2,2-4H3,(H2,29,31).
What are the key properties of 3-(ethenylamino)-N'-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-5-(2-fluoro-3-methoxyphenyl)thiophene-2-carboximidamide?
3-(ethenylamino)-N'-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-5-(2-fluoro-3-methoxyphenyl)thiophene-2-carboximidamide has a molecular weight of 480.58 g/mol, XLogP of 6.30, 8 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-(2-fluoro-3-methoxyphenyl)thiophene-2-carboximidamide is sourced from PubChem (CID 89209766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).