(3S)-5-[5-chloro-1-methyl-2-(10,10,10-trifluorodec-7-ynyl)indol-3-yl]-3-methyl-5-oxopentanoic acid

C25H29ClF3NO3 — CID 168947343

IUPAC(3S)-5-[5-chloro-1-methyl-2-(10,10,10-trifluorodec-7-ynyl)indol-3-yl]-3-methyl-5-oxopentanoic acid
SMILESC[C@H](CC(=O)O)CC(=O)c1c(CCCCCCC#CCC(F)(F)F)n(C)c2ccc(Cl)cc12
InChIInChI=1S/C25H29ClF3NO3/c1-17(15-23(32)33)14-22(31)24-19-16-18(26)11-12-20(19)30(2)21(24)10-8-6-4-3-5-7-9-13-25(27,28)29/h11-12,16-17H,3-6,8,10,13-15H2,1-2H3,(H,32,33)/t17-/m0/s1
InChIKeyVOFPFFWNJGENPG-KRWDZBQOSA-N
MW483.96 g/mol
LogP6.96
Rot. Bonds11

About (3S)-5-[5-chloro-1-methyl-2-(10,10,10-trifluorodec-7-ynyl)indol-3-yl]-3-methyl-5-oxopentanoic acid

(3S)-5-[5-chloro-1-methyl-2-(10,10,10-trifluorodec-7-ynyl)indol-3-yl]-3-methyl-5-oxopentanoic acid (PubChem CID 168947343) has the molecular formula C25H29ClF3NO3 and a molecular weight of 483.96 g/mol. Its IUPAC name is (3S)-5-[5-chloro-1-methyl-2-(10,10,10-trifluorodec-7-ynyl)indol-3-yl]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-5-[5-chloro-1-methyl-2-(10,10,10-trifluorodec-7-ynyl)indol-3-yl]-3-methyl-5-oxopentanoic acid
PubChem CID168947343
Molecular FormulaC25H29ClF3NO3
Molecular Weight483.96 g/mol
Exact Mass483.18
IUPAC Name(3S)-5-[5-chloro-1-methyl-2-(10,10,10-trifluorodec-7-ynyl)indol-3-yl]-3-methyl-5-oxopentanoic acid
SMILESC[C@H](CC(=O)O)CC(=O)c1c(CCCCCCC#CCC(F)(F)F)n(C)c2ccc(Cl)cc12
InChIInChI=1S/C25H29ClF3NO3/c1-17(15-23(32)33)14-22(31)24-19-16-18(26)11-12-20(19)30(2)21(24)10-8-6-4-3-5-7-9-13-25(27,28)29/h11-12,16-17H,3-6,8,10,13-15H2,1-2H3,(H,32,33)/t17-/m0/s1
InChIKeyVOFPFFWNJGENPG-KRWDZBQOSA-N
XLogP6.96
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.96
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[5-chloro-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947669
5-[5-chloro-1-methyl-2-[8-(oxetan-3-yl)oct-7-ynyl]indol-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947360
(3R)-5-[5-chloro-2-[6-(2-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 122600359
5-[5-chloro-2-[6-(2-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 122588266
(3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 122588231
(3S)-5-[5-chloro-2-[6-(3-chlorophenyl)-6-hydroxyhexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947336
(3S)-5-[5-chloro-2-[5-(cyclopropanecarbonylamino)pentyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947289
(3S)-5-[5-chloro-1-methyl-2-[(E)-6-phenylhex-5-enyl]indol-3-yl]-3-methyl-5-oxopentanoic acid
CID 122600327
5-[5-chloro-1-methyl-2-[(E)-6-phenylhex-5-enyl]indol-3-yl]-3-methyl-5-oxopentanoic acid
CID 122588221
(3S)-5-[5-chloro-2-[2-[5-(3,3-difluorocyclobutyl)pent-4-ynoxy]ethyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947149
methyl 5-(5-chloro-1-methyl-2-pentylindol-3-yl)-3-methyl-5-oxopentanoate
CID 134384450
(3R)-1-[5-chloro-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylindol-3-yl]-4-(2,3-dihydro-1H-tetrazol-5-yl)-3-methylbutan-1-one
CID 168947623

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[5-chloro-1-methyl-2-(10,10,10-trifluorodec-7-ynyl)indol-3-yl]-3-methyl-5-oxopentanoic acid?
The IUPAC name of (3S)-5-[5-chloro-1-methyl-2-(10,10,10-trifluorodec-7-ynyl)indol-3-yl]-3-methyl-5-oxopentanoic acid (CID 168947343) is (3S)-5-[5-chloro-1-methyl-2-(10,10,10-trifluorodec-7-ynyl)indol-3-yl]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for (3S)-5-[5-chloro-1-methyl-2-(10,10,10-trifluorodec-7-ynyl)indol-3-yl]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for (3S)-5-[5-chloro-1-methyl-2-(10,10,10-trifluorodec-7-ynyl)indol-3-yl]-3-methyl-5-oxopentanoic acid is C[C@H](CC(=O)O)CC(=O)c1c(CCCCCCC#CCC(F)(F)F)n(C)c2ccc(Cl)cc12.
What is the InChIKey of (3S)-5-[5-chloro-1-methyl-2-(10,10,10-trifluorodec-7-ynyl)indol-3-yl]-3-methyl-5-oxopentanoic acid?
The InChIKey is VOFPFFWNJGENPG-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H29ClF3NO3/c1-17(15-23(32)33)14-22(31)24-19-16-18(26)11-12-20(19)30(2)21(24)10-8-6-4-3-5-7-9-13-25(27,28)29/h11-12,16-17H,3-6,8,10,13-15H2,1-2H3,(H,32,33)/t17-/m0/s1.
What are the key properties of (3S)-5-[5-chloro-1-methyl-2-(10,10,10-trifluorodec-7-ynyl)indol-3-yl]-3-methyl-5-oxopentanoic acid?
(3S)-5-[5-chloro-1-methyl-2-(10,10,10-trifluorodec-7-ynyl)indol-3-yl]-3-methyl-5-oxopentanoic acid has a molecular weight of 483.96 g/mol, XLogP of 6.96, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[5-chloro-1-methyl-2-(10,10,10-trifluorodec-7-ynyl)indol-3-yl]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 168947343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).