4-chloro-1-methyl-3-octadecanoylindole-2-carboxylic acid

C28H42ClNO3 — CID 67809428

IUPAC4-chloro-1-methyl-3-octadecanoylindole-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)c1c(C(=O)O)n(C)c2cccc(Cl)c12
InChIInChI=1S/C28H42ClNO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24(31)26-25-22(29)19-18-20-23(25)30(2)27(26)28(32)33/h18-20H,3-17,21H2,1-2H3,(H,32,33)
InChIKeyHFZKVPIITHIAMN-UHFFFAOYSA-N
MW476.10 g/mol
LogP8.97
Rot. Bonds18

About 4-chloro-1-methyl-3-octadecanoylindole-2-carboxylic acid

4-chloro-1-methyl-3-octadecanoylindole-2-carboxylic acid (PubChem CID 67809428) has the molecular formula C28H42ClNO3 and a molecular weight of 476.10 g/mol. Its IUPAC name is 4-chloro-1-methyl-3-octadecanoylindole-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-methyl-3-octadecanoylindole-2-carboxylic acid
PubChem CID67809428
Molecular FormulaC28H42ClNO3
Molecular Weight476.10 g/mol
Exact Mass475.29
IUPAC Name4-chloro-1-methyl-3-octadecanoylindole-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)c1c(C(=O)O)n(C)c2cccc(Cl)c12
InChIInChI=1S/C28H42ClNO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24(31)26-25-22(29)19-18-20-23(25)30(2)27(26)28(32)33/h18-20H,3-17,21H2,1-2H3,(H,32,33)
InChIKeyHFZKVPIITHIAMN-UHFFFAOYSA-N
XLogP8.97
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.10
LogP ≤ 58.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-chloro-1-methyl-3-octadecanoylindole-2-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

1-(2,6-dichlorophenyl)heptan-1-one
CID 114966663
3-octadecanoyl-1-octylindole-2-carboxylic acid
CID 10626256
1-(2,6-dichlorophenyl)pentan-1-one
CID 83950203
1-(2-chlorophenyl)dodecan-1-one
CID 114963350
ethyl 1-methyl-3-octadecanoylindole-2-carboxylate
CID 15291155
3-[3-(3-decoxyphenyl)propanoyl]-1-methylindole-2-carboxylic acid
CID 10600179
1-(2,6-dimethylphenyl)nonan-1-one
CID 114026790
2-amino-4-chloro-1-ethylindole-3-carboxylic acid
CID 67007243
1-(2,6-difluorophenyl)octan-1-one
CID 79522078
1-(2,6-dimethoxyphenyl)decan-1-one
CID 114966448
2-hexanoyl-1-methylindole-3-carbaldehyde
CID 10611168
1-phenylheptadecan-1-one
CID 577626

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-3-octadecanoylindole-2-carboxylic acid?
The IUPAC name of 4-chloro-1-methyl-3-octadecanoylindole-2-carboxylic acid (CID 67809428) is 4-chloro-1-methyl-3-octadecanoylindole-2-carboxylic acid.
What is the SMILES notation for 4-chloro-1-methyl-3-octadecanoylindole-2-carboxylic acid?
The canonical SMILES for 4-chloro-1-methyl-3-octadecanoylindole-2-carboxylic acid is CCCCCCCCCCCCCCCCCC(=O)c1c(C(=O)O)n(C)c2cccc(Cl)c12.
What is the InChIKey of 4-chloro-1-methyl-3-octadecanoylindole-2-carboxylic acid?
The InChIKey is HFZKVPIITHIAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42ClNO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24(31)26-25-22(29)19-18-20-23(25)30(2)27(26)28(32)33/h18-20H,3-17,21H2,1-2H3,(H,32,33).
What are the key properties of 4-chloro-1-methyl-3-octadecanoylindole-2-carboxylic acid?
4-chloro-1-methyl-3-octadecanoylindole-2-carboxylic acid has a molecular weight of 476.10 g/mol, XLogP of 8.97, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-3-octadecanoylindole-2-carboxylic acid is sourced from PubChem (CID 67809428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).