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

C27H31N3O4S — CID 11496899

IUPAC8-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclohexane]-10-one
SMILESO=C1C2=NCC3(CCCCC3)CN2c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIInChI=1S/C27H31N3O4S/c31-25-23-16-22(11-12-24(23)29-19-27(18-28-26(25)29)13-5-2-6-14-27)35(32,33)30-15-7-8-20(30)17-34-21-9-3-1-4-10-21/h1,3-4,9-12,16,20H,2,5-8,13-15,17-19H2/t20-/m0/s1
InChIKeyNDZQHHPJKXAHOW-FQEVSTJZSA-N
MW493.63 g/mol
LogP4.28
Rot. Bonds5

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

8-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclohexane]-10-one (PubChem CID 11496899) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is 8-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclohexane]-10-one.

Molecular Properties

Compound Name8-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclohexane]-10-one
PubChem CID11496899
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC Name8-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclohexane]-10-one
SMILESO=C1C2=NCC3(CCCCC3)CN2c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIInChI=1S/C27H31N3O4S/c31-25-23-16-22(11-12-24(23)29-19-27(18-28-26(25)29)13-5-2-6-14-27)35(32,33)30-15-7-8-20(30)17-34-21-9-3-1-4-10-21/h1,3-4,9-12,16,20H,2,5-8,13-15,17-19H2/t20-/m0/s1
InChIKeyNDZQHHPJKXAHOW-FQEVSTJZSA-N
XLogP4.28
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclohexane]-10-one?
The IUPAC name of 8-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclohexane]-10-one (CID 11496899) is 8-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclohexane]-10-one.
What is the SMILES notation for 8-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclohexane]-10-one?
The canonical SMILES for 8-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclohexane]-10-one is O=C1C2=NCC3(CCCCC3)CN2c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21.
What is the InChIKey of 8-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclohexane]-10-one?
The InChIKey is NDZQHHPJKXAHOW-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H31N3O4S/c31-25-23-16-22(11-12-24(23)29-19-27(18-28-26(25)29)13-5-2-6-14-27)35(32,33)30-15-7-8-20(30)17-34-21-9-3-1-4-10-21/h1,3-4,9-12,16,20H,2,5-8,13-15,17-19H2/t20-/m0/s1.
What are the key properties of 8-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclohexane]-10-one?
8-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclohexane]-10-one has a molecular weight of 493.63 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylspiro[2,4-dihydropyrimido[1,2-a]indole-3,1'-cyclohexane]-10-one is sourced from PubChem (CID 11496899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).