1-(1',4-dimethylspiro[3-oxabicyclo[3.1.0]hexane-2,4'-piperidine]-6-yl)-3-(1H-indol-3-yl)propan-1-one

C22H28N2O2 — CID 142710598

IUPAC1-(1',4-dimethylspiro[3-oxabicyclo[3.1.0]hexane-2,4'-piperidine]-6-yl)-3-(1H-indol-3-yl)propan-1-one
SMILESCC1OC2(CCN(C)CC2)C2C(C(=O)CCc3c[nH]c4ccccc34)C12
InChIInChI=1S/C22H28N2O2/c1-14-19-20(21(19)22(26-14)9-11-24(2)12-10-22)18(25)8-7-15-13-23-17-6-4-3-5-16(15)17/h3-6,13-14,19-21,23H,7-12H2,1-2H3
InChIKeyMNBULVBTCMOAPS-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.41
Rot. Bonds4

About 1-(1',4-dimethylspiro[3-oxabicyclo[3.1.0]hexane-2,4'-piperidine]-6-yl)-3-(1H-indol-3-yl)propan-1-one

1-(1',4-dimethylspiro[3-oxabicyclo[3.1.0]hexane-2,4'-piperidine]-6-yl)-3-(1H-indol-3-yl)propan-1-one (PubChem CID 142710598) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-(1',4-dimethylspiro[3-oxabicyclo[3.1.0]hexane-2,4'-piperidine]-6-yl)-3-(1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-(1',4-dimethylspiro[3-oxabicyclo[3.1.0]hexane-2,4'-piperidine]-6-yl)-3-(1H-indol-3-yl)propan-1-one
PubChem CID142710598
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name1-(1',4-dimethylspiro[3-oxabicyclo[3.1.0]hexane-2,4'-piperidine]-6-yl)-3-(1H-indol-3-yl)propan-1-one
SMILESCC1OC2(CCN(C)CC2)C2C(C(=O)CCc3c[nH]c4ccccc34)C12
InChIInChI=1S/C22H28N2O2/c1-14-19-20(21(19)22(26-14)9-11-24(2)12-10-22)18(25)8-7-15-13-23-17-6-4-3-5-16(15)17/h3-6,13-14,19-21,23H,7-12H2,1-2H3
InChIKeyMNBULVBTCMOAPS-UHFFFAOYSA-N
XLogP3.41
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-2,8-dimethyl-1-thia-3,8-diazaspiro[4.5]decan-3-yl]-3-(1H-indol-3-yl)propan-1-one
CID 46846426
3-(1H-indol-3-yl)-N-(4-methylpiperazin-1-yl)propanamide
CID 78909578
1-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-3-(1H-indol-3-yl)propan-1-one
CID 110156926
2-[4-(1H-indol-3-yl)but-1-en-2-yl]-3,8-dimethyl-2,8-diazaspiro[4.5]decane
CID 138565001
1-(2,2-dimethylmorpholin-4-yl)-3-(1H-indol-3-yl)propan-1-one
CID 35017812
1-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 97093757
9-[2-(1H-indol-3-yl)ethyl]-2,5-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 20537385
1-(2,3-dimethylmorpholin-4-yl)-2-(1H-indol-3-yl)ethanone
CID 110744420
1-(3-hydroxy-4-methylpiperidin-1-yl)-3-(1H-indol-3-yl)propan-1-one
CID 103900607
3-(1H-indol-3-yl)-N-[(2R)-2-(4-methylpiperazin-1-yl)propyl]propanamide
CID 95604374
1-(3-amino-5-methylpiperidin-1-yl)-3-(1H-indol-3-yl)propan-1-one
CID 79989530
1-(2,5-dimethylmorpholin-4-yl)-3-(1H-indol-3-yl)propan-1-one
CID 43420925

Frequently Asked Questions

What is the IUPAC name of 1-(1',4-dimethylspiro[3-oxabicyclo[3.1.0]hexane-2,4'-piperidine]-6-yl)-3-(1H-indol-3-yl)propan-1-one?
The IUPAC name of 1-(1',4-dimethylspiro[3-oxabicyclo[3.1.0]hexane-2,4'-piperidine]-6-yl)-3-(1H-indol-3-yl)propan-1-one (CID 142710598) is 1-(1',4-dimethylspiro[3-oxabicyclo[3.1.0]hexane-2,4'-piperidine]-6-yl)-3-(1H-indol-3-yl)propan-1-one.
What is the SMILES notation for 1-(1',4-dimethylspiro[3-oxabicyclo[3.1.0]hexane-2,4'-piperidine]-6-yl)-3-(1H-indol-3-yl)propan-1-one?
The canonical SMILES for 1-(1',4-dimethylspiro[3-oxabicyclo[3.1.0]hexane-2,4'-piperidine]-6-yl)-3-(1H-indol-3-yl)propan-1-one is CC1OC2(CCN(C)CC2)C2C(C(=O)CCc3c[nH]c4ccccc34)C12.
What is the InChIKey of 1-(1',4-dimethylspiro[3-oxabicyclo[3.1.0]hexane-2,4'-piperidine]-6-yl)-3-(1H-indol-3-yl)propan-1-one?
The InChIKey is MNBULVBTCMOAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-14-19-20(21(19)22(26-14)9-11-24(2)12-10-22)18(25)8-7-15-13-23-17-6-4-3-5-16(15)17/h3-6,13-14,19-21,23H,7-12H2,1-2H3.
What are the key properties of 1-(1',4-dimethylspiro[3-oxabicyclo[3.1.0]hexane-2,4'-piperidine]-6-yl)-3-(1H-indol-3-yl)propan-1-one?
1-(1',4-dimethylspiro[3-oxabicyclo[3.1.0]hexane-2,4'-piperidine]-6-yl)-3-(1H-indol-3-yl)propan-1-one has a molecular weight of 352.48 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1',4-dimethylspiro[3-oxabicyclo[3.1.0]hexane-2,4'-piperidine]-6-yl)-3-(1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 142710598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).