4-[6-fluoro-2-[(4-hydroxy-5-methyl-2-oxo-5-phenylfuran-3-yl)-phenylmethyl]-1H-indol-3-yl]butanamide

C30H27FN2O4 — CID 69064739

IUPAC4-[6-fluoro-2-[(4-hydroxy-5-methyl-2-oxo-5-phenylfuran-3-yl)-phenylmethyl]-1H-indol-3-yl]butanamide
SMILESCC1(c2ccccc2)OC(=O)C(C(c2ccccc2)c2[nH]c3cc(F)ccc3c2CCCC(N)=O)=C1O
InChIInChI=1S/C30H27FN2O4/c1-30(19-11-6-3-7-12-19)28(35)26(29(36)37-30)25(18-9-4-2-5-10-18)27-22(13-8-14-24(32)34)21-16-15-20(31)17-23(21)33-27/h2-7,9-12,15-17,25,33,35H,8,13-14H2,1H3,(H2,32,34)
InChIKeyFQELRVOXNTXMPH-UHFFFAOYSA-N
MW498.55 g/mol
LogP5.53
Rot. Bonds8

About 4-[6-fluoro-2-[(4-hydroxy-5-methyl-2-oxo-5-phenylfuran-3-yl)-phenylmethyl]-1H-indol-3-yl]butanamide

4-[6-fluoro-2-[(4-hydroxy-5-methyl-2-oxo-5-phenylfuran-3-yl)-phenylmethyl]-1H-indol-3-yl]butanamide (PubChem CID 69064739) has the molecular formula C30H27FN2O4 and a molecular weight of 498.55 g/mol. Its IUPAC name is 4-[6-fluoro-2-[(4-hydroxy-5-methyl-2-oxo-5-phenylfuran-3-yl)-phenylmethyl]-1H-indol-3-yl]butanamide.

Molecular Properties

Compound Name4-[6-fluoro-2-[(4-hydroxy-5-methyl-2-oxo-5-phenylfuran-3-yl)-phenylmethyl]-1H-indol-3-yl]butanamide
PubChem CID69064739
Molecular FormulaC30H27FN2O4
Molecular Weight498.55 g/mol
Exact Mass498.20
IUPAC Name4-[6-fluoro-2-[(4-hydroxy-5-methyl-2-oxo-5-phenylfuran-3-yl)-phenylmethyl]-1H-indol-3-yl]butanamide
SMILESCC1(c2ccccc2)OC(=O)C(C(c2ccccc2)c2[nH]c3cc(F)ccc3c2CCCC(N)=O)=C1O
InChIInChI=1S/C30H27FN2O4/c1-30(19-11-6-3-7-12-19)28(35)26(29(36)37-30)25(18-9-4-2-5-10-18)27-22(13-8-14-24(32)34)21-16-15-20(31)17-23(21)33-27/h2-7,9-12,15-17,25,33,35H,8,13-14H2,1H3,(H2,32,34)
InChIKeyFQELRVOXNTXMPH-UHFFFAOYSA-N
XLogP5.53
TPSA105.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-fluoro-2-[(4-hydroxy-5-methyl-2-oxo-5-phenylfuran-3-yl)-phenylmethyl]-1H-indol-3-yl]butanamide?
The IUPAC name of 4-[6-fluoro-2-[(4-hydroxy-5-methyl-2-oxo-5-phenylfuran-3-yl)-phenylmethyl]-1H-indol-3-yl]butanamide (CID 69064739) is 4-[6-fluoro-2-[(4-hydroxy-5-methyl-2-oxo-5-phenylfuran-3-yl)-phenylmethyl]-1H-indol-3-yl]butanamide.
What is the SMILES notation for 4-[6-fluoro-2-[(4-hydroxy-5-methyl-2-oxo-5-phenylfuran-3-yl)-phenylmethyl]-1H-indol-3-yl]butanamide?
The canonical SMILES for 4-[6-fluoro-2-[(4-hydroxy-5-methyl-2-oxo-5-phenylfuran-3-yl)-phenylmethyl]-1H-indol-3-yl]butanamide is CC1(c2ccccc2)OC(=O)C(C(c2ccccc2)c2[nH]c3cc(F)ccc3c2CCCC(N)=O)=C1O.
What is the InChIKey of 4-[6-fluoro-2-[(4-hydroxy-5-methyl-2-oxo-5-phenylfuran-3-yl)-phenylmethyl]-1H-indol-3-yl]butanamide?
The InChIKey is FQELRVOXNTXMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN2O4/c1-30(19-11-6-3-7-12-19)28(35)26(29(36)37-30)25(18-9-4-2-5-10-18)27-22(13-8-14-24(32)34)21-16-15-20(31)17-23(21)33-27/h2-7,9-12,15-17,25,33,35H,8,13-14H2,1H3,(H2,32,34).
What are the key properties of 4-[6-fluoro-2-[(4-hydroxy-5-methyl-2-oxo-5-phenylfuran-3-yl)-phenylmethyl]-1H-indol-3-yl]butanamide?
4-[6-fluoro-2-[(4-hydroxy-5-methyl-2-oxo-5-phenylfuran-3-yl)-phenylmethyl]-1H-indol-3-yl]butanamide has a molecular weight of 498.55 g/mol, XLogP of 5.53, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-fluoro-2-[(4-hydroxy-5-methyl-2-oxo-5-phenylfuran-3-yl)-phenylmethyl]-1H-indol-3-yl]butanamide is sourced from PubChem (CID 69064739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).