7-[(5-chloro-1H-indol-2-yl)sulfinyl]-8a-(methoxymethyl)-1'-(2-methylprop-2-enoyl)spiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one

C24H29ClN4O5S — CID 143305366

IUPAC7-[(5-chloro-1H-indol-2-yl)sulfinyl]-8a-(methoxymethyl)-1'-(2-methylprop-2-enoyl)spiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one
SMILESC=C(C)C(=O)N1CCC2(CC1)CN1C(=O)CN(S(=O)c3cc4cc(Cl)ccc4[nH]3)CC1(COC)O2
InChIInChI=1S/C24H29ClN4O5S/c1-16(2)22(31)27-8-6-23(7-9-27)13-29-21(30)12-28(14-24(29,34-23)15-33-3)35(32)20-11-17-10-18(25)4-5-19(17)26-20/h4-5,10-11,26H,1,6-9,12-15H2,2-3H3
InChIKeyPJLFVMGGRUXOOZ-UHFFFAOYSA-N
MW521.04 g/mol
LogP2.30
Rot. Bonds5

About 7-[(5-chloro-1H-indol-2-yl)sulfinyl]-8a-(methoxymethyl)-1'-(2-methylprop-2-enoyl)spiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one

7-[(5-chloro-1H-indol-2-yl)sulfinyl]-8a-(methoxymethyl)-1'-(2-methylprop-2-enoyl)spiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one (PubChem CID 143305366) has the molecular formula C24H29ClN4O5S and a molecular weight of 521.04 g/mol. Its IUPAC name is 7-[(5-chloro-1H-indol-2-yl)sulfinyl]-8a-(methoxymethyl)-1'-(2-methylprop-2-enoyl)spiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one.

Molecular Properties

Compound Name7-[(5-chloro-1H-indol-2-yl)sulfinyl]-8a-(methoxymethyl)-1'-(2-methylprop-2-enoyl)spiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one
PubChem CID143305366
Molecular FormulaC24H29ClN4O5S
Molecular Weight521.04 g/mol
Exact Mass520.15
IUPAC Name7-[(5-chloro-1H-indol-2-yl)sulfinyl]-8a-(methoxymethyl)-1'-(2-methylprop-2-enoyl)spiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one
SMILESC=C(C)C(=O)N1CCC2(CC1)CN1C(=O)CN(S(=O)c3cc4cc(Cl)ccc4[nH]3)CC1(COC)O2
InChIInChI=1S/C24H29ClN4O5S/c1-16(2)22(31)27-8-6-23(7-9-27)13-29-21(30)12-28(14-24(29,34-23)15-33-3)35(32)20-11-17-10-18(25)4-5-19(17)26-20/h4-5,10-11,26H,1,6-9,12-15H2,2-3H3
InChIKeyPJLFVMGGRUXOOZ-UHFFFAOYSA-N
XLogP2.30
TPSA95.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.04
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 7-[(5-chloro-1H-indol-2-yl)sulfinyl]-8a-(methoxymethyl)-1'-(2-methylprop-2-enoyl)spiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one with MolForge

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Related Compounds

1-[7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)-5-oxospiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-1'-yl]propane-1,2-dione
CID 11965043
1'-acetyl-7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(pyrimidin-2-yloxymethyl)spiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one
CID 11964884
8a-(aminomethyl)-7-[(5-chloro-1H-indol-2-yl)sulfonyl]-1'-propanoylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one
CID 11964882
7-[(5-chloro-1H-indol-2-yl)sulfonyl]-1'-(cyclopropanecarbonyl)-8a-(hydroxymethyl)spiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one
CID 11964809
7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)-1'-(3-methoxyprop-2-enoyl)-1-methylspiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one
CID 73155302
7-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-8a-(methoxymethyl)-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one
CID 10143560
1'-acetyl-7-methyl-8a-(pyridin-2-ylmethoxymethyl)spiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one
CID 71147874
ethyl 4-(5-chloro-1H-indol-2-yl)piperidine-1-carboxylate
CID 84582484
5-[2-[3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-dihydrobenzimidazol-2-one
CID 146107840
8-[2-(6-chloro-1H-benzimidazol-2-yl)acetyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70760134
5-chloro-1H-indole-2-carboxylic acid;ethane
CID 143173847
(5-chloro-3-methyl-1H-indol-2-yl)-(1-oxa-7-azaspiro[3.5]nonan-7-yl)methanone
CID 72929058

Frequently Asked Questions

What is the IUPAC name of 7-[(5-chloro-1H-indol-2-yl)sulfinyl]-8a-(methoxymethyl)-1'-(2-methylprop-2-enoyl)spiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one?
The IUPAC name of 7-[(5-chloro-1H-indol-2-yl)sulfinyl]-8a-(methoxymethyl)-1'-(2-methylprop-2-enoyl)spiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one (CID 143305366) is 7-[(5-chloro-1H-indol-2-yl)sulfinyl]-8a-(methoxymethyl)-1'-(2-methylprop-2-enoyl)spiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one.
What is the SMILES notation for 7-[(5-chloro-1H-indol-2-yl)sulfinyl]-8a-(methoxymethyl)-1'-(2-methylprop-2-enoyl)spiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one?
The canonical SMILES for 7-[(5-chloro-1H-indol-2-yl)sulfinyl]-8a-(methoxymethyl)-1'-(2-methylprop-2-enoyl)spiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one is C=C(C)C(=O)N1CCC2(CC1)CN1C(=O)CN(S(=O)c3cc4cc(Cl)ccc4[nH]3)CC1(COC)O2.
What is the InChIKey of 7-[(5-chloro-1H-indol-2-yl)sulfinyl]-8a-(methoxymethyl)-1'-(2-methylprop-2-enoyl)spiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one?
The InChIKey is PJLFVMGGRUXOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O5S/c1-16(2)22(31)27-8-6-23(7-9-27)13-29-21(30)12-28(14-24(29,34-23)15-33-3)35(32)20-11-17-10-18(25)4-5-19(17)26-20/h4-5,10-11,26H,1,6-9,12-15H2,2-3H3.
What are the key properties of 7-[(5-chloro-1H-indol-2-yl)sulfinyl]-8a-(methoxymethyl)-1'-(2-methylprop-2-enoyl)spiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one?
7-[(5-chloro-1H-indol-2-yl)sulfinyl]-8a-(methoxymethyl)-1'-(2-methylprop-2-enoyl)spiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one has a molecular weight of 521.04 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-chloro-1H-indol-2-yl)sulfinyl]-8a-(methoxymethyl)-1'-(2-methylprop-2-enoyl)spiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one is sourced from PubChem (CID 143305366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).