5-[5-chloro-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid

C27H32ClF2NO3 — CID 168947669

IUPAC5-[5-chloro-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)c1c(CCCCCCC#CC2CC(F)(F)C2)n(C)c2ccc(Cl)cc12
InChIInChI=1S/C27H32ClF2NO3/c1-18(14-25(33)34)13-24(32)26-21-15-20(28)11-12-22(21)31(2)23(26)10-8-6-4-3-5-7-9-19-16-27(29,30)17-19/h11-12,15,18-19H,3-6,8,10,13-14,16-17H2,1-2H3,(H,33,34)
InChIKeyGACDZVZWGKMAIB-UHFFFAOYSA-N
MW492.01 g/mol
LogP7.06
Rot. Bonds11

About 5-[5-chloro-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid

5-[5-chloro-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid (PubChem CID 168947669) has the molecular formula C27H32ClF2NO3 and a molecular weight of 492.01 g/mol. Its IUPAC name is 5-[5-chloro-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[5-chloro-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
PubChem CID168947669
Molecular FormulaC27H32ClF2NO3
Molecular Weight492.01 g/mol
Exact Mass491.20
IUPAC Name5-[5-chloro-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)c1c(CCCCCCC#CC2CC(F)(F)C2)n(C)c2ccc(Cl)cc12
InChIInChI=1S/C27H32ClF2NO3/c1-18(14-25(33)34)13-24(32)26-21-15-20(28)11-12-22(21)31(2)23(26)10-8-6-4-3-5-7-9-19-16-27(29,30)17-19/h11-12,15,18-19H,3-6,8,10,13-14,16-17H2,1-2H3,(H,33,34)
InChIKeyGACDZVZWGKMAIB-UHFFFAOYSA-N
XLogP7.06
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.01
LogP ≤ 57.06
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'}

Analyze 5-[5-chloro-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[5-chloro-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid (CID 168947669) is 5-[5-chloro-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[5-chloro-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[5-chloro-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)c1c(CCCCCCC#CC2CC(F)(F)C2)n(C)c2ccc(Cl)cc12.
What is the InChIKey of 5-[5-chloro-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid?
The InChIKey is GACDZVZWGKMAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClF2NO3/c1-18(14-25(33)34)13-24(32)26-21-15-20(28)11-12-22(21)31(2)23(26)10-8-6-4-3-5-7-9-19-16-27(29,30)17-19/h11-12,15,18-19H,3-6,8,10,13-14,16-17H2,1-2H3,(H,33,34).
What are the key properties of 5-[5-chloro-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid?
5-[5-chloro-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid has a molecular weight of 492.01 g/mol, XLogP of 7.06, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 168947669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).