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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Related Compounds

1-[1-benzyl-5-(oxan-2-yloxy)-2-propan-2-ylindol-3-yl]-3-phenylpropan-1-ol;ethane
CID 143549988
2-(4-phenylmethoxyphenoxy)oxane
CID 11076959
N-benzyl-2-[2,5-bis(oxan-2-yloxy)phenyl]-N-ethylacetamide
CID 100975330
(2R)-2-[3-(2-chloroprop-2-enyl)phenoxy]oxane
CID 97044046
1-(1-benzyl-6-butyl-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one;1-(1-benzyl-6-pentyl-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one;butyl 1-benzyl-3-[3-(3,4-difluorophenyl)propanoyl]-2-propan-2-ylindole-6-carboxylate;3-(3,4-difluorophenyl)-1-[6-(oxolan-2-yloxy)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one;2-methylpropyl 1-benzyl-3-[3-(3,4-difluorophenyl)propanoyl]-2-propan-2-ylindole-6-carboxylate
CID 159063433
ethyl 2-benzyl-3-[4-(oxan-2-yloxy)phenyl]prop-2-enoate
CID 69406069
4-(oxan-2-yloxy)benzoic acid
CID 11183645
1-[1-benzyl-6-[(E)-methoxyiminomethyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one;1-[6-cyclopentyloxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]-3-pyridin-3-ylpropan-1-one;3-(3,4-difluorophenyl)-1-[6-(oxolan-2-yloxy)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one;ethyl 1-benzyl-3-(3-phenylpropanoyl)-2-propan-2-ylindole-6-carboxylate;ethyl 1-benzyl-2-propan-2-yl-3-(3-pyridin-3-ylpropanoyl)indole-6-carboxylate;1-[2-propan-2-yl-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)indol-3-yl]-3-pyridin-3-ylpropan-1-one
CID 172924145
2-hydroxy-4-(oxan-2-yloxy)benzoic acid
CID 129079966
2-[4-(1,2,2-triphenylethenyl)phenoxy]oxane
CID 11247479
1-[2-hydroxy-4-(oxan-2-yl)phenyl]-2-[4-(oxan-2-yloxy)phenyl]ethanone
CID 59058209
(2R)-2-(4-phenylphenoxy)oxane
CID 95989396

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).