4-[1-[(4-fluorophenyl)methyl]indol-5-yl]-3-methylbut-2-enoic acid

C20H18FNO2 — CID 67753951

IUPAC4-[1-[(4-fluorophenyl)methyl]indol-5-yl]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)Cc1ccc2c(ccn2Cc2ccc(F)cc2)c1
InChIInChI=1S/C20H18FNO2/c1-14(11-20(23)24)10-16-4-7-19-17(12-16)8-9-22(19)13-15-2-5-18(21)6-3-15/h2-9,11-12H,10,13H2,1H3,(H,23,24)
InChIKeyXHSVXUNODJNSAY-UHFFFAOYSA-N
MW323.37 g/mol
LogP4.40
Rot. Bonds5

About 4-[1-[(4-fluorophenyl)methyl]indol-5-yl]-3-methylbut-2-enoic acid

4-[1-[(4-fluorophenyl)methyl]indol-5-yl]-3-methylbut-2-enoic acid (PubChem CID 67753951) has the molecular formula C20H18FNO2 and a molecular weight of 323.37 g/mol. Its IUPAC name is 4-[1-[(4-fluorophenyl)methyl]indol-5-yl]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[1-[(4-fluorophenyl)methyl]indol-5-yl]-3-methylbut-2-enoic acid
PubChem CID67753951
Molecular FormulaC20H18FNO2
Molecular Weight323.37 g/mol
Exact Mass323.13
IUPAC Name4-[1-[(4-fluorophenyl)methyl]indol-5-yl]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)Cc1ccc2c(ccn2Cc2ccc(F)cc2)c1
InChIInChI=1S/C20H18FNO2/c1-14(11-20(23)24)10-16-4-7-19-17(12-16)8-9-22(19)13-15-2-5-18(21)6-3-15/h2-9,11-12H,10,13H2,1H3,(H,23,24)
InChIKeyXHSVXUNODJNSAY-UHFFFAOYSA-N
XLogP4.40
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(1-benzylindol-5-yl)acetic acid
CID 71441824
4-[1-[(4-methoxyphenyl)-phenylmethyl]indol-5-yl]-3-methylbut-2-enoic acid
CID 67754291
3-[1-[(4-fluorophenyl)methyl]indol-5-yl]propan-1-amine
CID 170867983
3-methyl-4-[1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]but-2-enoic acid
CID 67753810
3-methyl-4-[1-[phenyl(pyridin-3-yl)methyl]indol-5-yl]but-2-enoic acid
CID 67754225
methyl 1-[(4-fluorophenyl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate
CID 44549659
4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzoic acid
CID 102912731
[1-[(4-fluorophenyl)methyl]indol-5-yl]methylidenehydrazine
CID 168530528
(E)-5-(1-benzylindol-5-yl)-N-hydroxy-4-oxopent-2-enamide
CID 58460273
1-[(4-methoxyphenyl)methyl]indole-5-carboxylic acid
CID 63748947
[1-[(2,5-difluorophenyl)methyl]indol-5-yl]methanol
CID 102912443
2-[[1-[(4-fluorophenyl)methyl]indol-5-yl]methylideneamino]guanidine
CID 168592291

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-fluorophenyl)methyl]indol-5-yl]-3-methylbut-2-enoic acid?
The IUPAC name of 4-[1-[(4-fluorophenyl)methyl]indol-5-yl]-3-methylbut-2-enoic acid (CID 67753951) is 4-[1-[(4-fluorophenyl)methyl]indol-5-yl]-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-[1-[(4-fluorophenyl)methyl]indol-5-yl]-3-methylbut-2-enoic acid?
The canonical SMILES for 4-[1-[(4-fluorophenyl)methyl]indol-5-yl]-3-methylbut-2-enoic acid is CC(=CC(=O)O)Cc1ccc2c(ccn2Cc2ccc(F)cc2)c1.
What is the InChIKey of 4-[1-[(4-fluorophenyl)methyl]indol-5-yl]-3-methylbut-2-enoic acid?
The InChIKey is XHSVXUNODJNSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO2/c1-14(11-20(23)24)10-16-4-7-19-17(12-16)8-9-22(19)13-15-2-5-18(21)6-3-15/h2-9,11-12H,10,13H2,1H3,(H,23,24).
What are the key properties of 4-[1-[(4-fluorophenyl)methyl]indol-5-yl]-3-methylbut-2-enoic acid?
4-[1-[(4-fluorophenyl)methyl]indol-5-yl]-3-methylbut-2-enoic acid has a molecular weight of 323.37 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-fluorophenyl)methyl]indol-5-yl]-3-methylbut-2-enoic acid is sourced from PubChem (CID 67753951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).