5-chloro-7-(oxan-4-yl)-3-propan-2-yl-1H-indole

C16H20ClNO — CID 137449495

IUPAC5-chloro-7-(oxan-4-yl)-3-propan-2-yl-1H-indole
SMILESCC(C)c1c[nH]c2c(C3CCOCC3)cc(Cl)cc12
InChIInChI=1S/C16H20ClNO/c1-10(2)15-9-18-16-13(7-12(17)8-14(15)16)11-3-5-19-6-4-11/h7-11,18H,3-6H2,1-2H3
InChIKeyBXWWLVJKNOPXAM-UHFFFAOYSA-N
MW277.80 g/mol
LogP4.84
Rot. Bonds2

About 5-chloro-7-(oxan-4-yl)-3-propan-2-yl-1H-indole

5-chloro-7-(oxan-4-yl)-3-propan-2-yl-1H-indole (PubChem CID 137449495) has the molecular formula C16H20ClNO and a molecular weight of 277.80 g/mol. Its IUPAC name is 5-chloro-7-(oxan-4-yl)-3-propan-2-yl-1H-indole.

Molecular Properties

Compound Name5-chloro-7-(oxan-4-yl)-3-propan-2-yl-1H-indole
PubChem CID137449495
Molecular FormulaC16H20ClNO
Molecular Weight277.80 g/mol
Exact Mass277.12
IUPAC Name5-chloro-7-(oxan-4-yl)-3-propan-2-yl-1H-indole
SMILESCC(C)c1c[nH]c2c(C3CCOCC3)cc(Cl)cc12
InChIInChI=1S/C16H20ClNO/c1-10(2)15-9-18-16-13(7-12(17)8-14(15)16)11-3-5-19-6-4-11/h7-11,18H,3-6H2,1-2H3
InChIKeyBXWWLVJKNOPXAM-UHFFFAOYSA-N
XLogP4.84
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-(oxan-4-yl)-3-propan-2-yl-1H-indole?
The IUPAC name of 5-chloro-7-(oxan-4-yl)-3-propan-2-yl-1H-indole (CID 137449495) is 5-chloro-7-(oxan-4-yl)-3-propan-2-yl-1H-indole.
What is the SMILES notation for 5-chloro-7-(oxan-4-yl)-3-propan-2-yl-1H-indole?
The canonical SMILES for 5-chloro-7-(oxan-4-yl)-3-propan-2-yl-1H-indole is CC(C)c1c[nH]c2c(C3CCOCC3)cc(Cl)cc12.
What is the InChIKey of 5-chloro-7-(oxan-4-yl)-3-propan-2-yl-1H-indole?
The InChIKey is BXWWLVJKNOPXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO/c1-10(2)15-9-18-16-13(7-12(17)8-14(15)16)11-3-5-19-6-4-11/h7-11,18H,3-6H2,1-2H3.
What are the key properties of 5-chloro-7-(oxan-4-yl)-3-propan-2-yl-1H-indole?
5-chloro-7-(oxan-4-yl)-3-propan-2-yl-1H-indole has a molecular weight of 277.80 g/mol, XLogP of 4.84, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-(oxan-4-yl)-3-propan-2-yl-1H-indole is sourced from PubChem (CID 137449495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).