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

C25H32ClN5O6S — CID 73155302

IUPAC7-[(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
SMILESCOC=CC(=O)N1CCC2(CC1)CN1C(=O)CN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC1(COC)N2C
InChIInChI=1S/C25H32ClN5O6S/c1-28-24(7-9-29(10-8-24)22(32)6-11-36-2)15-31-23(33)14-30(16-25(28,31)17-37-3)38(34,35)21-13-18-12-19(26)4-5-20(18)27-21/h4-6,11-13,27H,7-10,14-17H2,1-3H3
InChIKeyZDKDCAJJXRFJFB-UHFFFAOYSA-N
MW566.08 g/mol
LogP1.46
Rot. Bonds6

About 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

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 (PubChem CID 73155302) has the molecular formula C25H32ClN5O6S and a molecular weight of 566.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(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
PubChem CID73155302
Molecular FormulaC25H32ClN5O6S
Molecular Weight566.08 g/mol
Exact Mass565.18
IUPAC Name7-[(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
SMILESCOC=CC(=O)N1CCC2(CC1)CN1C(=O)CN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC1(COC)N2C
InChIInChI=1S/C25H32ClN5O6S/c1-28-24(7-9-29(10-8-24)22(32)6-11-36-2)15-31-23(33)14-30(16-25(28,31)17-37-3)38(34,35)21-13-18-12-19(26)4-5-20(18)27-21/h4-6,11-13,27H,7-10,14-17H2,1-3H3
InChIKeyZDKDCAJJXRFJFB-UHFFFAOYSA-N
XLogP1.46
TPSA115.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.08
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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
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-[1-(benzenesulfonyl)-5-chloroindol-2-yl]sulfonyl-8a-(methoxymethyl)-1-methylspiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one
CID 69076179
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
ethyl 4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(5,6-dimethyl-4,7-dihydro-[1,3]thiazolo[4,5-d]pyridazine-2-carbonyl)piperazine-2-carboxylate
CID 139897240
[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanone
CID 139897535
1-[[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]methyl]pyrrolidine-2,5-dione
CID 139898071
ethyl 3-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanoate
CID 139897914
[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanethione
CID 139897470
2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N,N-bis(2-methoxyethyl)acetamide
CID 139897846
4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylic acid
CID 139897988

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC=CC(=O)N1CCC2(CC1)CN1C(=O)CN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC1(COC)N2C.
What is the InChIKey of 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?
The InChIKey is ZDKDCAJJXRFJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN5O6S/c1-28-24(7-9-29(10-8-24)22(32)6-11-36-2)15-31-23(33)14-30(16-25(28,31)17-37-3)38(34,35)21-13-18-12-19(26)4-5-20(18)27-21/h4-6,11-13,27H,7-10,14-17H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 566.08 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 73155302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).