2-[(5-fluoro-3-methyl-1H-indol-2-yl)-phenylmethyl]-3-hydroxy-4-methyl-4-(4-methylphenyl)cyclobut-2-en-1-one

C28H24FNO2 — CID 25050707

IUPAC2-[(5-fluoro-3-methyl-1H-indol-2-yl)-phenylmethyl]-3-hydroxy-4-methyl-4-(4-methylphenyl)cyclobut-2-en-1-one
SMILESCc1ccc(C2(C)C(=O)C(C(c3ccccc3)c3[nH]c4ccc(F)cc4c3C)=C2O)cc1
InChIInChI=1S/C28H24FNO2/c1-16-9-11-19(12-10-16)28(3)26(31)24(27(28)32)23(18-7-5-4-6-8-18)25-17(2)21-15-20(29)13-14-22(21)30-25/h4-15,23,30-31H,1-3H3
InChIKeyRUBQMWQIXBHKBP-UHFFFAOYSA-N
MW425.50 g/mol
LogP6.41
Rot. Bonds4

About 2-[(5-fluoro-3-methyl-1H-indol-2-yl)-phenylmethyl]-3-hydroxy-4-methyl-4-(4-methylphenyl)cyclobut-2-en-1-one

2-[(5-fluoro-3-methyl-1H-indol-2-yl)-phenylmethyl]-3-hydroxy-4-methyl-4-(4-methylphenyl)cyclobut-2-en-1-one (PubChem CID 25050707) has the molecular formula C28H24FNO2 and a molecular weight of 425.50 g/mol. Its IUPAC name is 2-[(5-fluoro-3-methyl-1H-indol-2-yl)-phenylmethyl]-3-hydroxy-4-methyl-4-(4-methylphenyl)cyclobut-2-en-1-one.

Molecular Properties

Compound Name2-[(5-fluoro-3-methyl-1H-indol-2-yl)-phenylmethyl]-3-hydroxy-4-methyl-4-(4-methylphenyl)cyclobut-2-en-1-one
PubChem CID25050707
Molecular FormulaC28H24FNO2
Molecular Weight425.50 g/mol
Exact Mass425.18
IUPAC Name2-[(5-fluoro-3-methyl-1H-indol-2-yl)-phenylmethyl]-3-hydroxy-4-methyl-4-(4-methylphenyl)cyclobut-2-en-1-one
SMILESCc1ccc(C2(C)C(=O)C(C(c3ccccc3)c3[nH]c4ccc(F)cc4c3C)=C2O)cc1
InChIInChI=1S/C28H24FNO2/c1-16-9-11-19(12-10-16)28(3)26(31)24(27(28)32)23(18-7-5-4-6-8-18)25-17(2)21-15-20(29)13-14-22(21)30-25/h4-15,23,30-31H,1-3H3
InChIKeyRUBQMWQIXBHKBP-UHFFFAOYSA-N
XLogP6.41
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.50
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-3-methyl-1H-indol-2-yl)-phenylmethyl]-3-hydroxy-4-methyl-4-(4-methylphenyl)cyclobut-2-en-1-one?
The IUPAC name of 2-[(5-fluoro-3-methyl-1H-indol-2-yl)-phenylmethyl]-3-hydroxy-4-methyl-4-(4-methylphenyl)cyclobut-2-en-1-one (CID 25050707) is 2-[(5-fluoro-3-methyl-1H-indol-2-yl)-phenylmethyl]-3-hydroxy-4-methyl-4-(4-methylphenyl)cyclobut-2-en-1-one.
What is the SMILES notation for 2-[(5-fluoro-3-methyl-1H-indol-2-yl)-phenylmethyl]-3-hydroxy-4-methyl-4-(4-methylphenyl)cyclobut-2-en-1-one?
The canonical SMILES for 2-[(5-fluoro-3-methyl-1H-indol-2-yl)-phenylmethyl]-3-hydroxy-4-methyl-4-(4-methylphenyl)cyclobut-2-en-1-one is Cc1ccc(C2(C)C(=O)C(C(c3ccccc3)c3[nH]c4ccc(F)cc4c3C)=C2O)cc1.
What is the InChIKey of 2-[(5-fluoro-3-methyl-1H-indol-2-yl)-phenylmethyl]-3-hydroxy-4-methyl-4-(4-methylphenyl)cyclobut-2-en-1-one?
The InChIKey is RUBQMWQIXBHKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FNO2/c1-16-9-11-19(12-10-16)28(3)26(31)24(27(28)32)23(18-7-5-4-6-8-18)25-17(2)21-15-20(29)13-14-22(21)30-25/h4-15,23,30-31H,1-3H3.
What are the key properties of 2-[(5-fluoro-3-methyl-1H-indol-2-yl)-phenylmethyl]-3-hydroxy-4-methyl-4-(4-methylphenyl)cyclobut-2-en-1-one?
2-[(5-fluoro-3-methyl-1H-indol-2-yl)-phenylmethyl]-3-hydroxy-4-methyl-4-(4-methylphenyl)cyclobut-2-en-1-one has a molecular weight of 425.50 g/mol, XLogP of 6.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-3-methyl-1H-indol-2-yl)-phenylmethyl]-3-hydroxy-4-methyl-4-(4-methylphenyl)cyclobut-2-en-1-one is sourced from PubChem (CID 25050707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).