4-(4-chlorophenyl)-1,2,3,3a,5,6,7,7a-octahydroindol-4-ol

C14H18ClNO — CID 86736139

IUPAC4-(4-chlorophenyl)-1,2,3,3a,5,6,7,7a-octahydroindol-4-ol
SMILESOC1(c2ccc(Cl)cc2)CCCC2NCCC21
InChIInChI=1S/C14H18ClNO/c15-11-5-3-10(4-6-11)14(17)8-1-2-13-12(14)7-9-16-13/h3-6,12-13,16-17H,1-2,7-9H2
InChIKeyVLLZJYVDYDUFRT-UHFFFAOYSA-N
MW251.76 g/mol
LogP2.69
Rot. Bonds1

About 4-(4-chlorophenyl)-1,2,3,3a,5,6,7,7a-octahydroindol-4-ol

4-(4-chlorophenyl)-1,2,3,3a,5,6,7,7a-octahydroindol-4-ol (PubChem CID 86736139) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1,2,3,3a,5,6,7,7a-octahydroindol-4-ol.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1,2,3,3a,5,6,7,7a-octahydroindol-4-ol
PubChem CID86736139
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name4-(4-chlorophenyl)-1,2,3,3a,5,6,7,7a-octahydroindol-4-ol
SMILESOC1(c2ccc(Cl)cc2)CCCC2NCCC21
InChIInChI=1S/C14H18ClNO/c15-11-5-3-10(4-6-11)14(17)8-1-2-13-12(14)7-9-16-13/h3-6,12-13,16-17H,1-2,7-9H2
InChIKeyVLLZJYVDYDUFRT-UHFFFAOYSA-N
XLogP2.69
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1,2,3,3a,5,6,7,7a-octahydroindol-4-ol?
The IUPAC name of 4-(4-chlorophenyl)-1,2,3,3a,5,6,7,7a-octahydroindol-4-ol (CID 86736139) is 4-(4-chlorophenyl)-1,2,3,3a,5,6,7,7a-octahydroindol-4-ol.
What is the SMILES notation for 4-(4-chlorophenyl)-1,2,3,3a,5,6,7,7a-octahydroindol-4-ol?
The canonical SMILES for 4-(4-chlorophenyl)-1,2,3,3a,5,6,7,7a-octahydroindol-4-ol is OC1(c2ccc(Cl)cc2)CCCC2NCCC21.
What is the InChIKey of 4-(4-chlorophenyl)-1,2,3,3a,5,6,7,7a-octahydroindol-4-ol?
The InChIKey is VLLZJYVDYDUFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c15-11-5-3-10(4-6-11)14(17)8-1-2-13-12(14)7-9-16-13/h3-6,12-13,16-17H,1-2,7-9H2.
What are the key properties of 4-(4-chlorophenyl)-1,2,3,3a,5,6,7,7a-octahydroindol-4-ol?
4-(4-chlorophenyl)-1,2,3,3a,5,6,7,7a-octahydroindol-4-ol has a molecular weight of 251.76 g/mol, XLogP of 2.69, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1,2,3,3a,5,6,7,7a-octahydroindol-4-ol is sourced from PubChem (CID 86736139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).