5-(5-butan-2-yl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-2-chlorobenzoic acid;ethane

C27H32ClNO2 — CID 143214756

IUPAC5-(5-butan-2-yl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-2-chlorobenzoic acid;ethane
SMILESCC.CCC(C)C1CCc2c(cc(-c3ccccc3)n2-c2ccc(Cl)c(C(=O)O)c2)C1
InChIInChI=1S/C25H26ClNO2.C2H6/c1-3-16(2)18-9-12-23-19(13-18)14-24(17-7-5-4-6-8-17)27(23)20-10-11-22(26)21(15-20)25(28)29;1-2/h4-8,10-11,14-16,18H,3,9,12-13H2,1-2H3,(H,28,29);1-2H3
InChIKeyILTHNCXQEZOKQM-UHFFFAOYSA-N
MW438.01 g/mol
LogP7.67
Rot. Bonds5

About 5-(5-butan-2-yl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-2-chlorobenzoic acid;ethane

5-(5-butan-2-yl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-2-chlorobenzoic acid;ethane (PubChem CID 143214756) has the molecular formula C27H32ClNO2 and a molecular weight of 438.01 g/mol. Its IUPAC name is 5-(5-butan-2-yl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-2-chlorobenzoic acid;ethane.

Molecular Properties

Compound Name5-(5-butan-2-yl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-2-chlorobenzoic acid;ethane
PubChem CID143214756
Molecular FormulaC27H32ClNO2
Molecular Weight438.01 g/mol
Exact Mass437.21
IUPAC Name5-(5-butan-2-yl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-2-chlorobenzoic acid;ethane
SMILESCC.CCC(C)C1CCc2c(cc(-c3ccccc3)n2-c2ccc(Cl)c(C(=O)O)c2)C1
InChIInChI=1S/C25H26ClNO2.C2H6/c1-3-16(2)18-9-12-23-19(13-18)14-24(17-7-5-4-6-8-17)27(23)20-10-11-22(26)21(15-20)25(28)29;1-2/h4-8,10-11,14-16,18H,3,9,12-13H2,1-2H3,(H,28,29);1-2H3
InChIKeyILTHNCXQEZOKQM-UHFFFAOYSA-N
XLogP7.67
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.01
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5-butan-2-yl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-2-chlorobenzoic acid;ethane?
The IUPAC name of 5-(5-butan-2-yl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-2-chlorobenzoic acid;ethane (CID 143214756) is 5-(5-butan-2-yl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-2-chlorobenzoic acid;ethane.
What is the SMILES notation for 5-(5-butan-2-yl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-2-chlorobenzoic acid;ethane?
The canonical SMILES for 5-(5-butan-2-yl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-2-chlorobenzoic acid;ethane is CC.CCC(C)C1CCc2c(cc(-c3ccccc3)n2-c2ccc(Cl)c(C(=O)O)c2)C1.
What is the InChIKey of 5-(5-butan-2-yl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-2-chlorobenzoic acid;ethane?
The InChIKey is ILTHNCXQEZOKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO2.C2H6/c1-3-16(2)18-9-12-23-19(13-18)14-24(17-7-5-4-6-8-17)27(23)20-10-11-22(26)21(15-20)25(28)29;1-2/h4-8,10-11,14-16,18H,3,9,12-13H2,1-2H3,(H,28,29);1-2H3.
What are the key properties of 5-(5-butan-2-yl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-2-chlorobenzoic acid;ethane?
5-(5-butan-2-yl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-2-chlorobenzoic acid;ethane has a molecular weight of 438.01 g/mol, XLogP of 7.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-butan-2-yl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-2-chlorobenzoic acid;ethane is sourced from PubChem (CID 143214756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).