5-[5-butyl-2-(3,4-dichlorophenyl)-4,5,6,7-tetrahydroindol-1-yl]furan-2-carboxylic acid

C23H23Cl2NO3 — CID 68559618

IUPAC5-[5-butyl-2-(3,4-dichlorophenyl)-4,5,6,7-tetrahydroindol-1-yl]furan-2-carboxylic acid
SMILESCCCCC1CCc2c(cc(-c3ccc(Cl)c(Cl)c3)n2-c2ccc(C(=O)O)o2)C1
InChIInChI=1S/C23H23Cl2NO3/c1-2-3-4-14-5-8-19-16(11-14)13-20(15-6-7-17(24)18(25)12-15)26(19)22-10-9-21(29-22)23(27)28/h6-7,9-10,12-14H,2-5,8,11H2,1H3,(H,27,28)
InChIKeyWNAHAXFZCRFFKB-UHFFFAOYSA-N
MW432.35 g/mol
LogP7.04
Rot. Bonds6

About 5-[5-butyl-2-(3,4-dichlorophenyl)-4,5,6,7-tetrahydroindol-1-yl]furan-2-carboxylic acid

5-[5-butyl-2-(3,4-dichlorophenyl)-4,5,6,7-tetrahydroindol-1-yl]furan-2-carboxylic acid (PubChem CID 68559618) has the molecular formula C23H23Cl2NO3 and a molecular weight of 432.35 g/mol. Its IUPAC name is 5-[5-butyl-2-(3,4-dichlorophenyl)-4,5,6,7-tetrahydroindol-1-yl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[5-butyl-2-(3,4-dichlorophenyl)-4,5,6,7-tetrahydroindol-1-yl]furan-2-carboxylic acid
PubChem CID68559618
Molecular FormulaC23H23Cl2NO3
Molecular Weight432.35 g/mol
Exact Mass431.11
IUPAC Name5-[5-butyl-2-(3,4-dichlorophenyl)-4,5,6,7-tetrahydroindol-1-yl]furan-2-carboxylic acid
SMILESCCCCC1CCc2c(cc(-c3ccc(Cl)c(Cl)c3)n2-c2ccc(C(=O)O)o2)C1
InChIInChI=1S/C23H23Cl2NO3/c1-2-3-4-14-5-8-19-16(11-14)13-20(15-6-7-17(24)18(25)12-15)26(19)22-10-9-21(29-22)23(27)28/h6-7,9-10,12-14H,2-5,8,11H2,1H3,(H,27,28)
InChIKeyWNAHAXFZCRFFKB-UHFFFAOYSA-N
XLogP7.04
TPSA55.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.35
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[5-butyl-2-(3,4-dichlorophenyl)-4,5,6,7-tetrahydroindol-1-yl]furan-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

Frequently Asked Questions

What is the IUPAC name of 5-[5-butyl-2-(3,4-dichlorophenyl)-4,5,6,7-tetrahydroindol-1-yl]furan-2-carboxylic acid?
The IUPAC name of 5-[5-butyl-2-(3,4-dichlorophenyl)-4,5,6,7-tetrahydroindol-1-yl]furan-2-carboxylic acid (CID 68559618) is 5-[5-butyl-2-(3,4-dichlorophenyl)-4,5,6,7-tetrahydroindol-1-yl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[5-butyl-2-(3,4-dichlorophenyl)-4,5,6,7-tetrahydroindol-1-yl]furan-2-carboxylic acid?
The canonical SMILES for 5-[5-butyl-2-(3,4-dichlorophenyl)-4,5,6,7-tetrahydroindol-1-yl]furan-2-carboxylic acid is CCCCC1CCc2c(cc(-c3ccc(Cl)c(Cl)c3)n2-c2ccc(C(=O)O)o2)C1.
What is the InChIKey of 5-[5-butyl-2-(3,4-dichlorophenyl)-4,5,6,7-tetrahydroindol-1-yl]furan-2-carboxylic acid?
The InChIKey is WNAHAXFZCRFFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2NO3/c1-2-3-4-14-5-8-19-16(11-14)13-20(15-6-7-17(24)18(25)12-15)26(19)22-10-9-21(29-22)23(27)28/h6-7,9-10,12-14H,2-5,8,11H2,1H3,(H,27,28).
What are the key properties of 5-[5-butyl-2-(3,4-dichlorophenyl)-4,5,6,7-tetrahydroindol-1-yl]furan-2-carboxylic acid?
5-[5-butyl-2-(3,4-dichlorophenyl)-4,5,6,7-tetrahydroindol-1-yl]furan-2-carboxylic acid has a molecular weight of 432.35 g/mol, XLogP of 7.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-butyl-2-(3,4-dichlorophenyl)-4,5,6,7-tetrahydroindol-1-yl]furan-2-carboxylic acid is sourced from PubChem (CID 68559618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).