[1-(oxan-4-ylmethyl)-6-phenylmethoxyindol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone

C29H35NO3 — CID 11669478

IUPAC[1-(oxan-4-ylmethyl)-6-phenylmethoxyindol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
SMILESCC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(OCc4ccccc4)ccc23)C1(C)C
InChIInChI=1S/C29H35NO3/c1-28(2)27(29(28,3)4)26(31)24-18-30(17-20-12-14-32-15-13-20)25-16-22(10-11-23(24)25)33-19-21-8-6-5-7-9-21/h5-11,16,18,20,27H,12-15,17,19H2,1-4H3
InChIKeyGWKGBPWEUPDTSJ-UHFFFAOYSA-N
MW445.60 g/mol
LogP6.51
Rot. Bonds7

About [1-(oxan-4-ylmethyl)-6-phenylmethoxyindol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone

[1-(oxan-4-ylmethyl)-6-phenylmethoxyindol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone (PubChem CID 11669478) has the molecular formula C29H35NO3 and a molecular weight of 445.60 g/mol. Its IUPAC name is [1-(oxan-4-ylmethyl)-6-phenylmethoxyindol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone.

Molecular Properties

Compound Name[1-(oxan-4-ylmethyl)-6-phenylmethoxyindol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
PubChem CID11669478
Molecular FormulaC29H35NO3
Molecular Weight445.60 g/mol
Exact Mass445.26
IUPAC Name[1-(oxan-4-ylmethyl)-6-phenylmethoxyindol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
SMILESCC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(OCc4ccccc4)ccc23)C1(C)C
InChIInChI=1S/C29H35NO3/c1-28(2)27(29(28,3)4)26(31)24-18-30(17-20-12-14-32-15-13-20)25-16-22(10-11-23(24)25)33-19-21-8-6-5-7-9-21/h5-11,16,18,20,27H,12-15,17,19H2,1-4H3
InChIKeyGWKGBPWEUPDTSJ-UHFFFAOYSA-N
XLogP6.51
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.60
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(oxan-4-ylmethyl)-6-phenylmethoxyindol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
The IUPAC name of [1-(oxan-4-ylmethyl)-6-phenylmethoxyindol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone (CID 11669478) is [1-(oxan-4-ylmethyl)-6-phenylmethoxyindol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone.
What is the SMILES notation for [1-(oxan-4-ylmethyl)-6-phenylmethoxyindol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
The canonical SMILES for [1-(oxan-4-ylmethyl)-6-phenylmethoxyindol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone is CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(OCc4ccccc4)ccc23)C1(C)C.
What is the InChIKey of [1-(oxan-4-ylmethyl)-6-phenylmethoxyindol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
The InChIKey is GWKGBPWEUPDTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO3/c1-28(2)27(29(28,3)4)26(31)24-18-30(17-20-12-14-32-15-13-20)25-16-22(10-11-23(24)25)33-19-21-8-6-5-7-9-21/h5-11,16,18,20,27H,12-15,17,19H2,1-4H3.
What are the key properties of [1-(oxan-4-ylmethyl)-6-phenylmethoxyindol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
[1-(oxan-4-ylmethyl)-6-phenylmethoxyindol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone has a molecular weight of 445.60 g/mol, XLogP of 6.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(oxan-4-ylmethyl)-6-phenylmethoxyindol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone is sourced from PubChem (CID 11669478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).