6-(2-cyclobuta-1,2-dien-1-ylethoxy)-2-propan-2-yl-1H-indole

C17H19NO — CID 171519310

IUPAC6-(2-cyclobuta-1,2-dien-1-ylethoxy)-2-propan-2-yl-1H-indole
SMILESCC(C)c1cc2ccc(OCCC3=C=CC3)cc2[nH]1
InChIInChI=1S/C17H19NO/c1-12(2)16-10-14-6-7-15(11-17(14)18-16)19-9-8-13-4-3-5-13/h3,6-7,10-12,18H,4,8-9H2,1-2H3
InChIKeyBPGGWJKMSKNXCR-UHFFFAOYSA-N
MW253.34 g/mol
LogP4.55
Rot. Bonds5

About 6-(2-cyclobuta-1,2-dien-1-ylethoxy)-2-propan-2-yl-1H-indole

6-(2-cyclobuta-1,2-dien-1-ylethoxy)-2-propan-2-yl-1H-indole (PubChem CID 171519310) has the molecular formula C17H19NO and a molecular weight of 253.34 g/mol. Its IUPAC name is 6-(2-cyclobuta-1,2-dien-1-ylethoxy)-2-propan-2-yl-1H-indole.

Molecular Properties

Compound Name6-(2-cyclobuta-1,2-dien-1-ylethoxy)-2-propan-2-yl-1H-indole
PubChem CID171519310
Molecular FormulaC17H19NO
Molecular Weight253.34 g/mol
Exact Mass253.15
IUPAC Name6-(2-cyclobuta-1,2-dien-1-ylethoxy)-2-propan-2-yl-1H-indole
SMILESCC(C)c1cc2ccc(OCCC3=C=CC3)cc2[nH]1
InChIInChI=1S/C17H19NO/c1-12(2)16-10-14-6-7-15(11-17(14)18-16)19-9-8-13-4-3-5-13/h3,6-7,10-12,18H,4,8-9H2,1-2H3
InChIKeyBPGGWJKMSKNXCR-UHFFFAOYSA-N
XLogP4.55
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-(2-cyclobuta-1,2-dien-1-ylethoxy)-2-propan-2-yl-1H-indole?
The IUPAC name of 6-(2-cyclobuta-1,2-dien-1-ylethoxy)-2-propan-2-yl-1H-indole (CID 171519310) is 6-(2-cyclobuta-1,2-dien-1-ylethoxy)-2-propan-2-yl-1H-indole.
What is the SMILES notation for 6-(2-cyclobuta-1,2-dien-1-ylethoxy)-2-propan-2-yl-1H-indole?
The canonical SMILES for 6-(2-cyclobuta-1,2-dien-1-ylethoxy)-2-propan-2-yl-1H-indole is CC(C)c1cc2ccc(OCCC3=C=CC3)cc2[nH]1.
What is the InChIKey of 6-(2-cyclobuta-1,2-dien-1-ylethoxy)-2-propan-2-yl-1H-indole?
The InChIKey is BPGGWJKMSKNXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO/c1-12(2)16-10-14-6-7-15(11-17(14)18-16)19-9-8-13-4-3-5-13/h3,6-7,10-12,18H,4,8-9H2,1-2H3.
What are the key properties of 6-(2-cyclobuta-1,2-dien-1-ylethoxy)-2-propan-2-yl-1H-indole?
6-(2-cyclobuta-1,2-dien-1-ylethoxy)-2-propan-2-yl-1H-indole has a molecular weight of 253.34 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyclobuta-1,2-dien-1-ylethoxy)-2-propan-2-yl-1H-indole is sourced from PubChem (CID 171519310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).