4-[5-(1-aminoethenyl)-1-[(Z)-prop-1-enyl]-4-[7-(trifluoromethoxy)-1H-indol-2-yl]imidazol-2-yl]cyclohexane-1-carboxylic acid

C24H25F3N4O3 — CID 70249507

IUPAC4-[5-(1-aminoethenyl)-1-[(Z)-prop-1-enyl]-4-[7-(trifluoromethoxy)-1H-indol-2-yl]imidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESC=C(N)c1c(-c2cc3cccc(OC(F)(F)F)c3[nH]2)nc(C2CCC(C(=O)O)CC2)n1/C=C\C
InChIInChI=1S/C24H25F3N4O3/c1-3-11-31-21(13(2)28)20(30-22(31)14-7-9-15(10-8-14)23(32)33)17-12-16-5-4-6-18(19(16)29-17)34-24(25,26)27/h3-6,11-12,14-15,29H,2,7-10,28H2,1H3,(H,32,33)/b11-3-
InChIKeyVNXKPCNJXPIMJR-JYOAFUTRSA-N
MW474.48 g/mol
LogP5.71
Rot. Bonds6

About 4-[5-(1-aminoethenyl)-1-[(Z)-prop-1-enyl]-4-[7-(trifluoromethoxy)-1H-indol-2-yl]imidazol-2-yl]cyclohexane-1-carboxylic acid

4-[5-(1-aminoethenyl)-1-[(Z)-prop-1-enyl]-4-[7-(trifluoromethoxy)-1H-indol-2-yl]imidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 70249507) has the molecular formula C24H25F3N4O3 and a molecular weight of 474.48 g/mol. Its IUPAC name is 4-[5-(1-aminoethenyl)-1-[(Z)-prop-1-enyl]-4-[7-(trifluoromethoxy)-1H-indol-2-yl]imidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(1-aminoethenyl)-1-[(Z)-prop-1-enyl]-4-[7-(trifluoromethoxy)-1H-indol-2-yl]imidazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID70249507
Molecular FormulaC24H25F3N4O3
Molecular Weight474.48 g/mol
Exact Mass474.19
IUPAC Name4-[5-(1-aminoethenyl)-1-[(Z)-prop-1-enyl]-4-[7-(trifluoromethoxy)-1H-indol-2-yl]imidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESC=C(N)c1c(-c2cc3cccc(OC(F)(F)F)c3[nH]2)nc(C2CCC(C(=O)O)CC2)n1/C=C\C
InChIInChI=1S/C24H25F3N4O3/c1-3-11-31-21(13(2)28)20(30-22(31)14-7-9-15(10-8-14)23(32)33)17-12-16-5-4-6-18(19(16)29-17)34-24(25,26)27/h3-6,11-12,14-15,29H,2,7-10,28H2,1H3,(H,32,33)/b11-3-
InChIKeyVNXKPCNJXPIMJR-JYOAFUTRSA-N
XLogP5.71
TPSA106.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.48
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-aminoethenyl)-1-[(Z)-prop-1-enyl]-4-[7-(trifluoromethoxy)-1H-indol-2-yl]imidazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[5-(1-aminoethenyl)-1-[(Z)-prop-1-enyl]-4-[7-(trifluoromethoxy)-1H-indol-2-yl]imidazol-2-yl]cyclohexane-1-carboxylic acid (CID 70249507) is 4-[5-(1-aminoethenyl)-1-[(Z)-prop-1-enyl]-4-[7-(trifluoromethoxy)-1H-indol-2-yl]imidazol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[5-(1-aminoethenyl)-1-[(Z)-prop-1-enyl]-4-[7-(trifluoromethoxy)-1H-indol-2-yl]imidazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[5-(1-aminoethenyl)-1-[(Z)-prop-1-enyl]-4-[7-(trifluoromethoxy)-1H-indol-2-yl]imidazol-2-yl]cyclohexane-1-carboxylic acid is C=C(N)c1c(-c2cc3cccc(OC(F)(F)F)c3[nH]2)nc(C2CCC(C(=O)O)CC2)n1/C=C\C.
What is the InChIKey of 4-[5-(1-aminoethenyl)-1-[(Z)-prop-1-enyl]-4-[7-(trifluoromethoxy)-1H-indol-2-yl]imidazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is VNXKPCNJXPIMJR-JYOAFUTRSA-N. The full InChI is InChI=1S/C24H25F3N4O3/c1-3-11-31-21(13(2)28)20(30-22(31)14-7-9-15(10-8-14)23(32)33)17-12-16-5-4-6-18(19(16)29-17)34-24(25,26)27/h3-6,11-12,14-15,29H,2,7-10,28H2,1H3,(H,32,33)/b11-3-.
What are the key properties of 4-[5-(1-aminoethenyl)-1-[(Z)-prop-1-enyl]-4-[7-(trifluoromethoxy)-1H-indol-2-yl]imidazol-2-yl]cyclohexane-1-carboxylic acid?
4-[5-(1-aminoethenyl)-1-[(Z)-prop-1-enyl]-4-[7-(trifluoromethoxy)-1H-indol-2-yl]imidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 474.48 g/mol, XLogP of 5.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-aminoethenyl)-1-[(Z)-prop-1-enyl]-4-[7-(trifluoromethoxy)-1H-indol-2-yl]imidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70249507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).