1-[1-benzyl-5-(oxan-2-yloxy)-2-propan-2-ylindol-3-yl]-2-phenylethanone

C31H33NO3 — CID 58986343

IUPAC1-[1-benzyl-5-(oxan-2-yloxy)-2-propan-2-ylindol-3-yl]-2-phenylethanone
SMILESCC(C)c1c(C(=O)Cc2ccccc2)c2cc(OC3CCCCO3)ccc2n1Cc1ccccc1
InChIInChI=1S/C31H33NO3/c1-22(2)31-30(28(33)19-23-11-5-3-6-12-23)26-20-25(35-29-15-9-10-18-34-29)16-17-27(26)32(31)21-24-13-7-4-8-14-24/h3-8,11-14,16-17,20,22,29H,9-10,15,18-19,21H2,1-2H3
InChIKeyVUNMDUAOKXENKY-UHFFFAOYSA-N
MW467.61 g/mol
LogP7.14
Rot. Bonds8

About 1-[1-benzyl-5-(oxan-2-yloxy)-2-propan-2-ylindol-3-yl]-2-phenylethanone

1-[1-benzyl-5-(oxan-2-yloxy)-2-propan-2-ylindol-3-yl]-2-phenylethanone (PubChem CID 58986343) has the molecular formula C31H33NO3 and a molecular weight of 467.61 g/mol. Its IUPAC name is 1-[1-benzyl-5-(oxan-2-yloxy)-2-propan-2-ylindol-3-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[1-benzyl-5-(oxan-2-yloxy)-2-propan-2-ylindol-3-yl]-2-phenylethanone
PubChem CID58986343
Molecular FormulaC31H33NO3
Molecular Weight467.61 g/mol
Exact Mass467.25
IUPAC Name1-[1-benzyl-5-(oxan-2-yloxy)-2-propan-2-ylindol-3-yl]-2-phenylethanone
SMILESCC(C)c1c(C(=O)Cc2ccccc2)c2cc(OC3CCCCO3)ccc2n1Cc1ccccc1
InChIInChI=1S/C31H33NO3/c1-22(2)31-30(28(33)19-23-11-5-3-6-12-23)26-20-25(35-29-15-9-10-18-34-29)16-17-27(26)32(31)21-24-13-7-4-8-14-24/h3-8,11-14,16-17,20,22,29H,9-10,15,18-19,21H2,1-2H3
InChIKeyVUNMDUAOKXENKY-UHFFFAOYSA-N
XLogP7.14
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-benzyl-5-(oxan-2-yloxy)-2-propan-2-ylindol-3-yl]-2-phenylethanone?
The IUPAC name of 1-[1-benzyl-5-(oxan-2-yloxy)-2-propan-2-ylindol-3-yl]-2-phenylethanone (CID 58986343) is 1-[1-benzyl-5-(oxan-2-yloxy)-2-propan-2-ylindol-3-yl]-2-phenylethanone.
What is the SMILES notation for 1-[1-benzyl-5-(oxan-2-yloxy)-2-propan-2-ylindol-3-yl]-2-phenylethanone?
The canonical SMILES for 1-[1-benzyl-5-(oxan-2-yloxy)-2-propan-2-ylindol-3-yl]-2-phenylethanone is CC(C)c1c(C(=O)Cc2ccccc2)c2cc(OC3CCCCO3)ccc2n1Cc1ccccc1.
What is the InChIKey of 1-[1-benzyl-5-(oxan-2-yloxy)-2-propan-2-ylindol-3-yl]-2-phenylethanone?
The InChIKey is VUNMDUAOKXENKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO3/c1-22(2)31-30(28(33)19-23-11-5-3-6-12-23)26-20-25(35-29-15-9-10-18-34-29)16-17-27(26)32(31)21-24-13-7-4-8-14-24/h3-8,11-14,16-17,20,22,29H,9-10,15,18-19,21H2,1-2H3.
What are the key properties of 1-[1-benzyl-5-(oxan-2-yloxy)-2-propan-2-ylindol-3-yl]-2-phenylethanone?
1-[1-benzyl-5-(oxan-2-yloxy)-2-propan-2-ylindol-3-yl]-2-phenylethanone has a molecular weight of 467.61 g/mol, XLogP of 7.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzyl-5-(oxan-2-yloxy)-2-propan-2-ylindol-3-yl]-2-phenylethanone is sourced from PubChem (CID 58986343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).