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

C23H30ClN5O5S — CID 11964566

IUPAC7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)-1'-propanoylspiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one
SMILESCCC(=O)N1CCC2(CC1)CN1C(=O)CN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC1(COC)N2
InChIInChI=1S/C23H30ClN5O5S/c1-3-20(30)27-8-6-22(7-9-27)13-29-21(31)12-28(14-23(29,26-22)15-34-2)35(32,33)19-11-16-10-17(24)4-5-18(16)25-19/h4-5,10-11,25-26H,3,6-9,12-15H2,1-2H3
InChIKeyGRFXCPWUKCXQHU-UHFFFAOYSA-N
MW524.04 g/mol
LogP1.37
Rot. Bonds5

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

7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)-1'-propanoylspiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one (PubChem CID 11964566) has the molecular formula C23H30ClN5O5S and a molecular weight of 524.04 g/mol. Its IUPAC name is 7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)-1'-propanoylspiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one.

Molecular Properties

Compound Name7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)-1'-propanoylspiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one
PubChem CID11964566
Molecular FormulaC23H30ClN5O5S
Molecular Weight524.04 g/mol
Exact Mass523.17
IUPAC Name7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)-1'-propanoylspiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one
SMILESCCC(=O)N1CCC2(CC1)CN1C(=O)CN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC1(COC)N2
InChIInChI=1S/C23H30ClN5O5S/c1-3-20(30)27-8-6-22(7-9-27)13-29-21(31)12-28(14-23(29,26-22)15-34-2)35(32,33)19-11-16-10-17(24)4-5-18(16)25-19/h4-5,10-11,25-26H,3,6-9,12-15H2,1-2H3
InChIKeyGRFXCPWUKCXQHU-UHFFFAOYSA-N
XLogP1.37
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.04
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)-1'-propanoylspiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one?
The IUPAC name of 7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)-1'-propanoylspiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one (CID 11964566) is 7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)-1'-propanoylspiro[1,3,6,8-tetrahydroimidazo[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'-propanoylspiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one?
The canonical SMILES for 7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)-1'-propanoylspiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one is CCC(=O)N1CCC2(CC1)CN1C(=O)CN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC1(COC)N2.
What is the InChIKey of 7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)-1'-propanoylspiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one?
The InChIKey is GRFXCPWUKCXQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5O5S/c1-3-20(30)27-8-6-22(7-9-27)13-29-21(31)12-28(14-23(29,26-22)15-34-2)35(32,33)19-11-16-10-17(24)4-5-18(16)25-19/h4-5,10-11,25-26H,3,6-9,12-15H2,1-2H3.
What are the key properties of 7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)-1'-propanoylspiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one?
7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)-1'-propanoylspiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one has a molecular weight of 524.04 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)-1'-propanoylspiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one is sourced from PubChem (CID 11964566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).