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

C20H18F2N2O2 — CID 130302717

IUPAC1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(4-fluorophenyl)-2-methylindole-5-carboxylic acid
SMILESCc1c(-c2ccc(F)cc2)c2cc(C(=O)O)ccc2n1C/C(F)=C/CN
InChIInChI=1S/C20H18F2N2O2/c1-12-19(13-2-5-15(21)6-3-13)17-10-14(20(25)26)4-7-18(17)24(12)11-16(22)8-9-23/h2-8,10H,9,11,23H2,1H3,(H,25,26)/b16-8-
InChIKeyLVTLXVHXXRMAAZ-PXNMLYILSA-N
MW356.37 g/mol
LogP4.27
Rot. Bonds5

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

1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(4-fluorophenyl)-2-methylindole-5-carboxylic acid (PubChem CID 130302717) has the molecular formula C20H18F2N2O2 and a molecular weight of 356.37 g/mol. Its IUPAC name is 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(4-fluorophenyl)-2-methylindole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(4-fluorophenyl)-2-methylindole-5-carboxylic acid
PubChem CID130302717
Molecular FormulaC20H18F2N2O2
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Name1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(4-fluorophenyl)-2-methylindole-5-carboxylic acid
SMILESCc1c(-c2ccc(F)cc2)c2cc(C(=O)O)ccc2n1C/C(F)=C/CN
InChIInChI=1S/C20H18F2N2O2/c1-12-19(13-2-5-15(21)6-3-13)17-10-14(20(25)26)4-7-18(17)24(12)11-16(22)8-9-23/h2-8,10H,9,11,23H2,1H3,(H,25,26)/b16-8-
InChIKeyLVTLXVHXXRMAAZ-PXNMLYILSA-N
XLogP4.27
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Carmoxirole
CID 57364
1H-Indole-5-Carboxylic Acid
CID 74280
Methyl Carbazole-3-Carboxylate
CID 504069
Indocate
CID 65776
2,3,4,9-tetrahydro-1H-carbazole-6-carboxylic acid
CID 729801
3-methyl-2,3,4,9-tetrahydro-1H-carbazole-6-carboxylic acid
CID 2791194
1-benzyl-2,3-dimethyl-1H-indole-5-carboxylic acid
CID 563822
Amindocate
CID 178144
5-Ethyl-1-(2-Fluoro-5-Nitrobenzyl)-3-(2-Oxo-1,2-Dihydropyridin-3-Yl)-1h-Indole-2-Carboxylic Acid
CID 56965234
5-(3-Carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid
CID 9863791
9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid
CID 10017976
9-[2-(trifluoromethyl)benzyl]-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid
CID 10022216

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(4-fluorophenyl)-2-methylindole-5-carboxylic acid?
The IUPAC name of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(4-fluorophenyl)-2-methylindole-5-carboxylic acid (CID 130302717) is 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(4-fluorophenyl)-2-methylindole-5-carboxylic acid.
What is the SMILES notation for 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(4-fluorophenyl)-2-methylindole-5-carboxylic acid?
The canonical SMILES for 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(4-fluorophenyl)-2-methylindole-5-carboxylic acid is Cc1c(-c2ccc(F)cc2)c2cc(C(=O)O)ccc2n1C/C(F)=C/CN.
What is the InChIKey of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(4-fluorophenyl)-2-methylindole-5-carboxylic acid?
The InChIKey is LVTLXVHXXRMAAZ-PXNMLYILSA-N. The full InChI is InChI=1S/C20H18F2N2O2/c1-12-19(13-2-5-15(21)6-3-13)17-10-14(20(25)26)4-7-18(17)24(12)11-16(22)8-9-23/h2-8,10H,9,11,23H2,1H3,(H,25,26)/b16-8-.
What are the key properties of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(4-fluorophenyl)-2-methylindole-5-carboxylic acid?
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(4-fluorophenyl)-2-methylindole-5-carboxylic acid has a molecular weight of 356.37 g/mol, XLogP of 4.27, 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-(4-fluorophenyl)-2-methylindole-5-carboxylic acid is sourced from PubChem (CID 130302717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).