tert-butyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-oxohept-6-enoate

C28H32FNO3 — CID 90689749

IUPACtert-butyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-oxohept-6-enoate
SMILESCC(C)n1c(C=CCCC(=O)CC(=O)OC(C)(C)C)c(-c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C28H32FNO3/c1-19(2)30-24-12-9-7-11-23(24)27(20-14-16-21(29)17-15-20)25(30)13-8-6-10-22(31)18-26(32)33-28(3,4)5/h7-9,11-17,19H,6,10,18H2,1-5H3
InChIKeyHCPPCKWHWOZGSS-UHFFFAOYSA-N
MW449.57 g/mol
LogP7.12
Rot. Bonds8

About tert-butyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-oxohept-6-enoate

tert-butyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-oxohept-6-enoate (PubChem CID 90689749) has the molecular formula C28H32FNO3 and a molecular weight of 449.57 g/mol. Its IUPAC name is tert-butyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-oxohept-6-enoate.

Molecular Properties

Compound Nametert-butyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-oxohept-6-enoate
PubChem CID90689749
Molecular FormulaC28H32FNO3
Molecular Weight449.57 g/mol
Exact Mass449.24
IUPAC Nametert-butyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-oxohept-6-enoate
SMILESCC(C)n1c(C=CCCC(=O)CC(=O)OC(C)(C)C)c(-c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C28H32FNO3/c1-19(2)30-24-12-9-7-11-23(24)27(20-14-16-21(29)17-15-20)25(30)13-8-6-10-22(31)18-26(32)33-28(3,4)5/h7-9,11-17,19H,6,10,18H2,1-5H3
InChIKeyHCPPCKWHWOZGSS-UHFFFAOYSA-N
XLogP7.12
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.57
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Fluvastatin
CID 1548972
Fluvastatin Sodium
CID 23679527
Fluvastatin, (3R,5S)-
CID 446155
(6E)-7-(3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl)-3,5-dihydroxyhept-6-enoic acid
CID 5353627
Sri 62320
CID 23663976
5-Carbazol-9-yl-pentanoic acid
CID 28971834
sodium;(E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 16760425
(1s,4s)-4-(1-methyl-2-phenyl-1H-indol-3-yl)cyclohexane-1-carboxylic acid
CID 13409295
sodium (Z,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 23685001
(3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 57519539
sodium (E,3S,5R)-4,4-difluoro-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 118708583
(3S,5R)-fluvastatin(1-)
CID 1548971

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-oxohept-6-enoate?
The IUPAC name of tert-butyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-oxohept-6-enoate (CID 90689749) is tert-butyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-oxohept-6-enoate.
What is the SMILES notation for tert-butyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-oxohept-6-enoate?
The canonical SMILES for tert-butyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-oxohept-6-enoate is CC(C)n1c(C=CCCC(=O)CC(=O)OC(C)(C)C)c(-c2ccc(F)cc2)c2ccccc21.
What is the InChIKey of tert-butyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-oxohept-6-enoate?
The InChIKey is HCPPCKWHWOZGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FNO3/c1-19(2)30-24-12-9-7-11-23(24)27(20-14-16-21(29)17-15-20)25(30)13-8-6-10-22(31)18-26(32)33-28(3,4)5/h7-9,11-17,19H,6,10,18H2,1-5H3.
What are the key properties of tert-butyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-oxohept-6-enoate?
tert-butyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-oxohept-6-enoate has a molecular weight of 449.57 g/mol, XLogP of 7.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-oxohept-6-enoate is sourced from PubChem (CID 90689749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).