1-[6-methoxy-5-[2-(2-thia-8-azaspiro[4.5]decan-8-yl)ethoxy]-1H-indol-2-yl]ethanone

C21H28N2O3S — CID 123850237

IUPAC1-[6-methoxy-5-[2-(2-thia-8-azaspiro[4.5]decan-8-yl)ethoxy]-1H-indol-2-yl]ethanone
SMILESCOc1cc2[nH]c(C(C)=O)cc2cc1OCCN1CCC2(CCSC2)CC1
InChIInChI=1S/C21H28N2O3S/c1-15(24)17-11-16-12-20(19(25-2)13-18(16)22-17)26-9-8-23-6-3-21(4-7-23)5-10-27-14-21/h11-13,22H,3-10,14H2,1-2H3
InChIKeyPBPNLFNOWLOELX-UHFFFAOYSA-N
MW388.53 g/mol
LogP3.98
Rot. Bonds6

About 1-[6-methoxy-5-[2-(2-thia-8-azaspiro[4.5]decan-8-yl)ethoxy]-1H-indol-2-yl]ethanone

1-[6-methoxy-5-[2-(2-thia-8-azaspiro[4.5]decan-8-yl)ethoxy]-1H-indol-2-yl]ethanone (PubChem CID 123850237) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is 1-[6-methoxy-5-[2-(2-thia-8-azaspiro[4.5]decan-8-yl)ethoxy]-1H-indol-2-yl]ethanone.

Molecular Properties

Compound Name1-[6-methoxy-5-[2-(2-thia-8-azaspiro[4.5]decan-8-yl)ethoxy]-1H-indol-2-yl]ethanone
PubChem CID123850237
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name1-[6-methoxy-5-[2-(2-thia-8-azaspiro[4.5]decan-8-yl)ethoxy]-1H-indol-2-yl]ethanone
SMILESCOc1cc2[nH]c(C(C)=O)cc2cc1OCCN1CCC2(CCSC2)CC1
InChIInChI=1S/C21H28N2O3S/c1-15(24)17-11-16-12-20(19(25-2)13-18(16)22-17)26-9-8-23-6-3-21(4-7-23)5-10-27-14-21/h11-13,22H,3-10,14H2,1-2H3
InChIKeyPBPNLFNOWLOELX-UHFFFAOYSA-N
XLogP3.98
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-[2-(2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl)ethoxy]-6-methoxy-1H-indol-2-yl]ethanone
CID 144806926
ethane;1-[6-methoxy-5-[2-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethoxy]-1H-indol-2-yl]ethanone
CID 144806892
(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-[6-methoxy-5-[2-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)ethoxy]-1H-indol-2-yl]methanone
CID 144806949
[(3R,4S)-3,4-bis(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-(5,6-dimethoxy-1H-indol-2-yl)methanone
CID 167896070
[1-(chloromethyl)-7-[8-[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-6-methoxy-1H-indol-5-yl]oxy]ethyl]-2-thia-8-azaspiro[4.5]decan-3-yl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl)ethoxy]-6-methoxy-1H-indol-2-yl]methanone
CID 123351921
1-[2-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-6-methoxy-1H-indol-5-yl]oxy]ethyl]-4-ethyl-N-formylpiperidine-4-carboxamide
CID 144806959
(5,6-dimethoxy-1H-indol-2-yl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 7618209
(5,6-dimethoxy-1H-indol-2-yl)-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 7618198
(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-[5-(2-hydroxyethoxy)-6-methoxy-1H-indol-2-yl]methanone
CID 144807026
methyl 2-[(5,6-dimethoxy-1H-indole-2-carbonyl)amino]acetate;hydrochloride
CID 44663549
1-[2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethanone
CID 130206237
5,6-dimethoxy-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-1H-indole-2-carboxamide
CID 7645250

Frequently Asked Questions

What is the IUPAC name of 1-[6-methoxy-5-[2-(2-thia-8-azaspiro[4.5]decan-8-yl)ethoxy]-1H-indol-2-yl]ethanone?
The IUPAC name of 1-[6-methoxy-5-[2-(2-thia-8-azaspiro[4.5]decan-8-yl)ethoxy]-1H-indol-2-yl]ethanone (CID 123850237) is 1-[6-methoxy-5-[2-(2-thia-8-azaspiro[4.5]decan-8-yl)ethoxy]-1H-indol-2-yl]ethanone.
What is the SMILES notation for 1-[6-methoxy-5-[2-(2-thia-8-azaspiro[4.5]decan-8-yl)ethoxy]-1H-indol-2-yl]ethanone?
The canonical SMILES for 1-[6-methoxy-5-[2-(2-thia-8-azaspiro[4.5]decan-8-yl)ethoxy]-1H-indol-2-yl]ethanone is COc1cc2[nH]c(C(C)=O)cc2cc1OCCN1CCC2(CCSC2)CC1.
What is the InChIKey of 1-[6-methoxy-5-[2-(2-thia-8-azaspiro[4.5]decan-8-yl)ethoxy]-1H-indol-2-yl]ethanone?
The InChIKey is PBPNLFNOWLOELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-15(24)17-11-16-12-20(19(25-2)13-18(16)22-17)26-9-8-23-6-3-21(4-7-23)5-10-27-14-21/h11-13,22H,3-10,14H2,1-2H3.
What are the key properties of 1-[6-methoxy-5-[2-(2-thia-8-azaspiro[4.5]decan-8-yl)ethoxy]-1H-indol-2-yl]ethanone?
1-[6-methoxy-5-[2-(2-thia-8-azaspiro[4.5]decan-8-yl)ethoxy]-1H-indol-2-yl]ethanone has a molecular weight of 388.53 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methoxy-5-[2-(2-thia-8-azaspiro[4.5]decan-8-yl)ethoxy]-1H-indol-2-yl]ethanone is sourced from PubChem (CID 123850237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).