8-chloro-1-propyl-5-(trifluoromethyl)-2,3,4,9-tetrahydrocarbazole-1-carboxylic acid

C17H17ClF3NO2 — CID 11631847

IUPAC8-chloro-1-propyl-5-(trifluoromethyl)-2,3,4,9-tetrahydrocarbazole-1-carboxylic acid
SMILESCCCC1(C(=O)O)CCCc2c1[nH]c1c(Cl)ccc(C(F)(F)F)c21
InChIInChI=1S/C17H17ClF3NO2/c1-2-7-16(15(23)24)8-3-4-9-12-10(17(19,20)21)5-6-11(18)13(12)22-14(9)16/h5-6,22H,2-4,7-8H2,1H3,(H,23,24)
InChIKeyUJIFIPSJPHVBSG-UHFFFAOYSA-N
MW359.78 g/mol
LogP5.30
Rot. Bonds3

About 8-chloro-1-propyl-5-(trifluoromethyl)-2,3,4,9-tetrahydrocarbazole-1-carboxylic acid

8-chloro-1-propyl-5-(trifluoromethyl)-2,3,4,9-tetrahydrocarbazole-1-carboxylic acid (PubChem CID 11631847) has the molecular formula C17H17ClF3NO2 and a molecular weight of 359.78 g/mol. Its IUPAC name is 8-chloro-1-propyl-5-(trifluoromethyl)-2,3,4,9-tetrahydrocarbazole-1-carboxylic acid.

Molecular Properties

Compound Name8-chloro-1-propyl-5-(trifluoromethyl)-2,3,4,9-tetrahydrocarbazole-1-carboxylic acid
PubChem CID11631847
Molecular FormulaC17H17ClF3NO2
Molecular Weight359.78 g/mol
Exact Mass359.09
IUPAC Name8-chloro-1-propyl-5-(trifluoromethyl)-2,3,4,9-tetrahydrocarbazole-1-carboxylic acid
SMILESCCCC1(C(=O)O)CCCc2c1[nH]c1c(Cl)ccc(C(F)(F)F)c21
InChIInChI=1S/C17H17ClF3NO2/c1-2-7-16(15(23)24)8-3-4-9-12-10(17(19,20)21)5-6-11(18)13(12)22-14(9)16/h5-6,22H,2-4,7-8H2,1H3,(H,23,24)
InChIKeyUJIFIPSJPHVBSG-UHFFFAOYSA-N
XLogP5.30
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.78
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-propyl-5-(trifluoromethyl)-2,3,4,9-tetrahydrocarbazole-1-carboxylic acid?
The IUPAC name of 8-chloro-1-propyl-5-(trifluoromethyl)-2,3,4,9-tetrahydrocarbazole-1-carboxylic acid (CID 11631847) is 8-chloro-1-propyl-5-(trifluoromethyl)-2,3,4,9-tetrahydrocarbazole-1-carboxylic acid.
What is the SMILES notation for 8-chloro-1-propyl-5-(trifluoromethyl)-2,3,4,9-tetrahydrocarbazole-1-carboxylic acid?
The canonical SMILES for 8-chloro-1-propyl-5-(trifluoromethyl)-2,3,4,9-tetrahydrocarbazole-1-carboxylic acid is CCCC1(C(=O)O)CCCc2c1[nH]c1c(Cl)ccc(C(F)(F)F)c21.
What is the InChIKey of 8-chloro-1-propyl-5-(trifluoromethyl)-2,3,4,9-tetrahydrocarbazole-1-carboxylic acid?
The InChIKey is UJIFIPSJPHVBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3NO2/c1-2-7-16(15(23)24)8-3-4-9-12-10(17(19,20)21)5-6-11(18)13(12)22-14(9)16/h5-6,22H,2-4,7-8H2,1H3,(H,23,24).
What are the key properties of 8-chloro-1-propyl-5-(trifluoromethyl)-2,3,4,9-tetrahydrocarbazole-1-carboxylic acid?
8-chloro-1-propyl-5-(trifluoromethyl)-2,3,4,9-tetrahydrocarbazole-1-carboxylic acid has a molecular weight of 359.78 g/mol, XLogP of 5.30, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-propyl-5-(trifluoromethyl)-2,3,4,9-tetrahydrocarbazole-1-carboxylic acid is sourced from PubChem (CID 11631847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).