1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(3-tert-butylphenyl)-2-methylindole-5-carboxylic acid

C24H27FN2O2 — CID 130340810

IUPAC1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(3-tert-butylphenyl)-2-methylindole-5-carboxylic acid
SMILESCc1c(-c2cccc(C(C)(C)C)c2)c2cc(C(=O)O)ccc2n1C/C(F)=C/CN
InChIInChI=1S/C24H27FN2O2/c1-15-22(16-6-5-7-18(12-16)24(2,3)4)20-13-17(23(28)29)8-9-21(20)27(15)14-19(25)10-11-26/h5-10,12-13H,11,14,26H2,1-4H3,(H,28,29)/b19-10-
InChIKeyCSAVUFJECWFWKT-GRSHGNNSSA-N
MW394.49 g/mol
LogP5.42
Rot. Bonds5

About 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(3-tert-butylphenyl)-2-methylindole-5-carboxylic acid

1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(3-tert-butylphenyl)-2-methylindole-5-carboxylic acid (PubChem CID 130340810) has the molecular formula C24H27FN2O2 and a molecular weight of 394.49 g/mol. Its IUPAC name is 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(3-tert-butylphenyl)-2-methylindole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(3-tert-butylphenyl)-2-methylindole-5-carboxylic acid
PubChem CID130340810
Molecular FormulaC24H27FN2O2
Molecular Weight394.49 g/mol
Exact Mass394.21
IUPAC Name1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(3-tert-butylphenyl)-2-methylindole-5-carboxylic acid
SMILESCc1c(-c2cccc(C(C)(C)C)c2)c2cc(C(=O)O)ccc2n1C/C(F)=C/CN
InChIInChI=1S/C24H27FN2O2/c1-15-22(16-6-5-7-18(12-16)24(2,3)4)20-13-17(23(28)29)8-9-21(20)27(15)14-19(25)10-11-26/h5-10,12-13H,11,14,26H2,1-4H3,(H,28,29)/b19-10-
InChIKeyCSAVUFJECWFWKT-GRSHGNNSSA-N
XLogP5.42
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.49
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(3-tert-butylphenyl)-2-methylindole-5-carboxylic acid?
The IUPAC name of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(3-tert-butylphenyl)-2-methylindole-5-carboxylic acid (CID 130340810) is 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(3-tert-butylphenyl)-2-methylindole-5-carboxylic acid.
What is the SMILES notation for 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(3-tert-butylphenyl)-2-methylindole-5-carboxylic acid?
The canonical SMILES for 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(3-tert-butylphenyl)-2-methylindole-5-carboxylic acid is Cc1c(-c2cccc(C(C)(C)C)c2)c2cc(C(=O)O)ccc2n1C/C(F)=C/CN.
What is the InChIKey of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(3-tert-butylphenyl)-2-methylindole-5-carboxylic acid?
The InChIKey is CSAVUFJECWFWKT-GRSHGNNSSA-N. The full InChI is InChI=1S/C24H27FN2O2/c1-15-22(16-6-5-7-18(12-16)24(2,3)4)20-13-17(23(28)29)8-9-21(20)27(15)14-19(25)10-11-26/h5-10,12-13H,11,14,26H2,1-4H3,(H,28,29)/b19-10-.
What are the key properties of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(3-tert-butylphenyl)-2-methylindole-5-carboxylic acid?
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(3-tert-butylphenyl)-2-methylindole-5-carboxylic acid has a molecular weight of 394.49 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(3-tert-butylphenyl)-2-methylindole-5-carboxylic acid is sourced from PubChem (CID 130340810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).