[5,6-dihydroxy-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone

C22H29NO4 — CID 24768497

IUPAC[5,6-dihydroxy-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
SMILESCC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(O)c(O)cc23)C1(C)C
InChIInChI=1S/C22H29NO4/c1-21(2)20(22(21,3)4)19(26)15-12-23(11-13-5-7-27-8-6-13)16-10-18(25)17(24)9-14(15)16/h9-10,12-13,20,24-25H,5-8,11H2,1-4H3
InChIKeyBVHUBSXFEBLDQD-UHFFFAOYSA-N
MW371.48 g/mol
LogP4.34
Rot. Bonds4

About [5,6-dihydroxy-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone

[5,6-dihydroxy-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone (PubChem CID 24768497) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is [5,6-dihydroxy-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone.

Molecular Properties

Compound Name[5,6-dihydroxy-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
PubChem CID24768497
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name[5,6-dihydroxy-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
SMILESCC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(O)c(O)cc23)C1(C)C
InChIInChI=1S/C22H29NO4/c1-21(2)20(22(21,3)4)19(26)15-12-23(11-13-5-7-27-8-6-13)16-10-18(25)17(24)9-14(15)16/h9-10,12-13,20,24-25H,5-8,11H2,1-4H3
InChIKeyBVHUBSXFEBLDQD-UHFFFAOYSA-N
XLogP4.34
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5,6-dihydroxy-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
The IUPAC name of [5,6-dihydroxy-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone (CID 24768497) is [5,6-dihydroxy-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone.
What is the SMILES notation for [5,6-dihydroxy-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
The canonical SMILES for [5,6-dihydroxy-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone is CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(O)c(O)cc23)C1(C)C.
What is the InChIKey of [5,6-dihydroxy-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
The InChIKey is BVHUBSXFEBLDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4/c1-21(2)20(22(21,3)4)19(26)15-12-23(11-13-5-7-27-8-6-13)16-10-18(25)17(24)9-14(15)16/h9-10,12-13,20,24-25H,5-8,11H2,1-4H3.
What are the key properties of [5,6-dihydroxy-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
[5,6-dihydroxy-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone has a molecular weight of 371.48 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5,6-dihydroxy-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone is sourced from PubChem (CID 24768497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).