7-[(5-chloro-1H-indol-2-yl)sulfonyl]-1'-(2-hydroxyacetyl)-8a-(methoxymethyl)-1-methylspiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one

C23H30ClN5O6S — CID 11964659

IUPAC7-[(5-chloro-1H-indol-2-yl)sulfonyl]-1'-(2-hydroxyacetyl)-8a-(methoxymethyl)-1-methylspiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one
SMILESCOCC12CN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC(=O)N1CC1(CCN(C(=O)CO)CC1)N2C
InChIInChI=1S/C23H30ClN5O6S/c1-26-22(5-7-27(8-6-22)21(32)12-30)13-29-20(31)11-28(14-23(26,29)15-35-2)36(33,34)19-10-16-9-17(24)3-4-18(16)25-19/h3-4,9-10,25,30H,5-8,11-15H2,1-2H3
InChIKeyZERQCBLZLMFFRK-UHFFFAOYSA-N
MW540.04 g/mol
LogP0.30
Rot. Bonds5

About 7-[(5-chloro-1H-indol-2-yl)sulfonyl]-1'-(2-hydroxyacetyl)-8a-(methoxymethyl)-1-methylspiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one

7-[(5-chloro-1H-indol-2-yl)sulfonyl]-1'-(2-hydroxyacetyl)-8a-(methoxymethyl)-1-methylspiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one (PubChem CID 11964659) has the molecular formula C23H30ClN5O6S and a molecular weight of 540.04 g/mol. Its IUPAC name is 7-[(5-chloro-1H-indol-2-yl)sulfonyl]-1'-(2-hydroxyacetyl)-8a-(methoxymethyl)-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]-1'-(2-hydroxyacetyl)-8a-(methoxymethyl)-1-methylspiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one
PubChem CID11964659
Molecular FormulaC23H30ClN5O6S
Molecular Weight540.04 g/mol
Exact Mass539.16
IUPAC Name7-[(5-chloro-1H-indol-2-yl)sulfonyl]-1'-(2-hydroxyacetyl)-8a-(methoxymethyl)-1-methylspiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one
SMILESCOCC12CN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC(=O)N1CC1(CCN(C(=O)CO)CC1)N2C
InChIInChI=1S/C23H30ClN5O6S/c1-26-22(5-7-27(8-6-22)21(32)12-30)13-29-20(31)11-28(14-23(26,29)15-35-2)36(33,34)19-10-16-9-17(24)3-4-18(16)25-19/h3-4,9-10,25,30H,5-8,11-15H2,1-2H3
InChIKeyZERQCBLZLMFFRK-UHFFFAOYSA-N
XLogP0.30
TPSA126.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.04
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(5-chloro-1H-indol-2-yl)sulfonyl]-1'-(2-hydroxyacetyl)-8a-(methoxymethyl)-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]-1'-(2-hydroxyacetyl)-8a-(methoxymethyl)-1-methylspiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one (CID 11964659) is 7-[(5-chloro-1H-indol-2-yl)sulfonyl]-1'-(2-hydroxyacetyl)-8a-(methoxymethyl)-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]-1'-(2-hydroxyacetyl)-8a-(methoxymethyl)-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]-1'-(2-hydroxyacetyl)-8a-(methoxymethyl)-1-methylspiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one is COCC12CN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC(=O)N1CC1(CCN(C(=O)CO)CC1)N2C.
What is the InChIKey of 7-[(5-chloro-1H-indol-2-yl)sulfonyl]-1'-(2-hydroxyacetyl)-8a-(methoxymethyl)-1-methylspiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one?
The InChIKey is ZERQCBLZLMFFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5O6S/c1-26-22(5-7-27(8-6-22)21(32)12-30)13-29-20(31)11-28(14-23(26,29)15-35-2)36(33,34)19-10-16-9-17(24)3-4-18(16)25-19/h3-4,9-10,25,30H,5-8,11-15H2,1-2H3.
What are the key properties of 7-[(5-chloro-1H-indol-2-yl)sulfonyl]-1'-(2-hydroxyacetyl)-8a-(methoxymethyl)-1-methylspiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one?
7-[(5-chloro-1H-indol-2-yl)sulfonyl]-1'-(2-hydroxyacetyl)-8a-(methoxymethyl)-1-methylspiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one has a molecular weight of 540.04 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 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]-1'-(2-hydroxyacetyl)-8a-(methoxymethyl)-1-methylspiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one is sourced from PubChem (CID 11964659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).