7-[1-(benzenesulfonyl)-5-chloroindol-2-yl]-1'-benzyl-1-ethyl-8a-(methoxymethyl)spiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one

C35H40ClN5O4S — CID 69080764

IUPAC7-[1-(benzenesulfonyl)-5-chloroindol-2-yl]-1'-benzyl-1-ethyl-8a-(methoxymethyl)spiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one
SMILESCCN1C2(CCN(Cc3ccccc3)CC2)CN2C(=O)CN(c3cc4cc(Cl)ccc4n3S(=O)(=O)c3ccccc3)CC21COC
InChIInChI=1S/C35H40ClN5O4S/c1-3-40-34(16-18-37(19-17-34)22-27-10-6-4-7-11-27)24-39-33(42)23-38(25-35(39,40)26-45-2)32-21-28-20-29(36)14-15-31(28)41(32)46(43,44)30-12-8-5-9-13-30/h4-15,20-21H,3,16-19,22-26H2,1-2H3
InChIKeyPMXPGCFZQUUWKA-UHFFFAOYSA-N
MW662.26 g/mol
LogP4.89
Rot. Bonds8

About 7-[1-(benzenesulfonyl)-5-chloroindol-2-yl]-1'-benzyl-1-ethyl-8a-(methoxymethyl)spiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one

7-[1-(benzenesulfonyl)-5-chloroindol-2-yl]-1'-benzyl-1-ethyl-8a-(methoxymethyl)spiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one (PubChem CID 69080764) has the molecular formula C35H40ClN5O4S and a molecular weight of 662.26 g/mol. Its IUPAC name is 7-[1-(benzenesulfonyl)-5-chloroindol-2-yl]-1'-benzyl-1-ethyl-8a-(methoxymethyl)spiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one.

Molecular Properties

Compound Name7-[1-(benzenesulfonyl)-5-chloroindol-2-yl]-1'-benzyl-1-ethyl-8a-(methoxymethyl)spiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one
PubChem CID69080764
Molecular FormulaC35H40ClN5O4S
Molecular Weight662.26 g/mol
Exact Mass661.25
IUPAC Name7-[1-(benzenesulfonyl)-5-chloroindol-2-yl]-1'-benzyl-1-ethyl-8a-(methoxymethyl)spiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one
SMILESCCN1C2(CCN(Cc3ccccc3)CC2)CN2C(=O)CN(c3cc4cc(Cl)ccc4n3S(=O)(=O)c3ccccc3)CC21COC
InChIInChI=1S/C35H40ClN5O4S/c1-3-40-34(16-18-37(19-17-34)22-27-10-6-4-7-11-27)24-39-33(42)23-38(25-35(39,40)26-45-2)32-21-28-20-29(36)14-15-31(28)41(32)46(43,44)30-12-8-5-9-13-30/h4-15,20-21H,3,16-19,22-26H2,1-2H3
InChIKeyPMXPGCFZQUUWKA-UHFFFAOYSA-N
XLogP4.89
TPSA78.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.26
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(benzenesulfonyl)-5-chloroindol-2-yl]-1'-benzyl-1-ethyl-8a-(methoxymethyl)spiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one?
The IUPAC name of 7-[1-(benzenesulfonyl)-5-chloroindol-2-yl]-1'-benzyl-1-ethyl-8a-(methoxymethyl)spiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one (CID 69080764) is 7-[1-(benzenesulfonyl)-5-chloroindol-2-yl]-1'-benzyl-1-ethyl-8a-(methoxymethyl)spiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one.
What is the SMILES notation for 7-[1-(benzenesulfonyl)-5-chloroindol-2-yl]-1'-benzyl-1-ethyl-8a-(methoxymethyl)spiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one?
The canonical SMILES for 7-[1-(benzenesulfonyl)-5-chloroindol-2-yl]-1'-benzyl-1-ethyl-8a-(methoxymethyl)spiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one is CCN1C2(CCN(Cc3ccccc3)CC2)CN2C(=O)CN(c3cc4cc(Cl)ccc4n3S(=O)(=O)c3ccccc3)CC21COC.
What is the InChIKey of 7-[1-(benzenesulfonyl)-5-chloroindol-2-yl]-1'-benzyl-1-ethyl-8a-(methoxymethyl)spiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one?
The InChIKey is PMXPGCFZQUUWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40ClN5O4S/c1-3-40-34(16-18-37(19-17-34)22-27-10-6-4-7-11-27)24-39-33(42)23-38(25-35(39,40)26-45-2)32-21-28-20-29(36)14-15-31(28)41(32)46(43,44)30-12-8-5-9-13-30/h4-15,20-21H,3,16-19,22-26H2,1-2H3.
What are the key properties of 7-[1-(benzenesulfonyl)-5-chloroindol-2-yl]-1'-benzyl-1-ethyl-8a-(methoxymethyl)spiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one?
7-[1-(benzenesulfonyl)-5-chloroindol-2-yl]-1'-benzyl-1-ethyl-8a-(methoxymethyl)spiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one has a molecular weight of 662.26 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(benzenesulfonyl)-5-chloroindol-2-yl]-1'-benzyl-1-ethyl-8a-(methoxymethyl)spiro[6,8-dihydro-3H-imidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one is sourced from PubChem (CID 69080764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).