8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclopentane]-10-one

C21H27N3O4S — CID 11567908

IUPAC8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclopentane]-10-one
SMILESCOC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C1=NCC3(CCCC3)CN12
InChIInChI=1S/C21H27N3O4S/c1-28-12-15-5-4-10-24(15)29(26,27)16-6-7-18-17(11-16)19(25)20-22-13-21(14-23(18)20)8-2-3-9-21/h6-7,11,15H,2-5,8-10,12-14H2,1H3/t15-/m0/s1
InChIKeyLHWUFWFYDGWOOR-HNNXBMFYSA-N
MW417.53 g/mol
LogP2.46
Rot. Bonds4

About 8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclopentane]-10-one

8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclopentane]-10-one (PubChem CID 11567908) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclopentane]-10-one.

Molecular Properties

Compound Name8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclopentane]-10-one
PubChem CID11567908
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclopentane]-10-one
SMILESCOC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C1=NCC3(CCCC3)CN12
InChIInChI=1S/C21H27N3O4S/c1-28-12-15-5-4-10-24(15)29(26,27)16-6-7-18-17(11-16)19(25)20-22-13-21(14-23(18)20)8-2-3-9-21/h6-7,11,15H,2-5,8-10,12-14H2,1H3/t15-/m0/s1
InChIKeyLHWUFWFYDGWOOR-HNNXBMFYSA-N
XLogP2.46
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclopentane]-10-one?
The IUPAC name of 8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclopentane]-10-one (CID 11567908) is 8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclopentane]-10-one.
What is the SMILES notation for 8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclopentane]-10-one?
The canonical SMILES for 8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclopentane]-10-one is COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C1=NCC3(CCCC3)CN12.
What is the InChIKey of 8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclopentane]-10-one?
The InChIKey is LHWUFWFYDGWOOR-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-28-12-15-5-4-10-24(15)29(26,27)16-6-7-18-17(11-16)19(25)20-22-13-21(14-23(18)20)8-2-3-9-21/h6-7,11,15H,2-5,8-10,12-14H2,1H3/t15-/m0/s1.
What are the key properties of 8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclopentane]-10-one?
8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclopentane]-10-one has a molecular weight of 417.53 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclopentane]-10-one is sourced from PubChem (CID 11567908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).