1-[2-(3-chlorophenyl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C18H24ClNO2 — CID 122041150

IUPAC1-[2-(3-chlorophenyl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(CN1C(C(=O)O)CC2CCCCC21)c1cccc(Cl)c1
InChIInChI=1S/C18H24ClNO2/c1-12(13-6-4-7-15(19)9-13)11-20-16-8-3-2-5-14(16)10-17(20)18(21)22/h4,6-7,9,12,14,16-17H,2-3,5,8,10-11H2,1H3,(H,21,22)
InChIKeyBADSTPLBNYRNMS-UHFFFAOYSA-N
MW321.85 g/mol
LogP4.16
Rot. Bonds4

About 1-[2-(3-chlorophenyl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[2-(3-chlorophenyl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 122041150) has the molecular formula C18H24ClNO2 and a molecular weight of 321.85 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID122041150
Molecular FormulaC18H24ClNO2
Molecular Weight321.85 g/mol
Exact Mass321.15
IUPAC Name1-[2-(3-chlorophenyl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(CN1C(C(=O)O)CC2CCCCC21)c1cccc(Cl)c1
InChIInChI=1S/C18H24ClNO2/c1-12(13-6-4-7-15(19)9-13)11-20-16-8-3-2-5-14(16)10-17(20)18(21)22/h4,6-7,9,12,14,16-17H,2-3,5,8,10-11H2,1H3,(H,21,22)
InChIKeyBADSTPLBNYRNMS-UHFFFAOYSA-N
XLogP4.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[2-(3-chlorophenyl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 122041150) is 1-[2-(3-chlorophenyl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[2-(3-chlorophenyl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[2-(3-chlorophenyl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CC(CN1C(C(=O)O)CC2CCCCC21)c1cccc(Cl)c1.
What is the InChIKey of 1-[2-(3-chlorophenyl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is BADSTPLBNYRNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO2/c1-12(13-6-4-7-15(19)9-13)11-20-16-8-3-2-5-14(16)10-17(20)18(21)22/h4,6-7,9,12,14,16-17H,2-3,5,8,10-11H2,1H3,(H,21,22).
What are the key properties of 1-[2-(3-chlorophenyl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[2-(3-chlorophenyl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 321.85 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 122041150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).