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

C27H31N3O4S — CID 91021333

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

8-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylspiro[4H-pyrimido[1,2-a]indole-3,1'-cyclohexane]-10-ol (PubChem CID 91021333) 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[4H-pyrimido[1,2-a]indole-3,1'-cyclohexane]-10-ol.

Molecular Properties

• Compound Name: 8-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylspiro[4H-pyrimido[1,2-a]indole-3,1'-cyclohexane]-10-ol
• PubChem CID: 91021333
• Molecular Formula: C27H31N3O4S
• Molecular Weight: 493.63 g/mol
• Exact Mass: 493.20
• IUPAC Name: 8-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylspiro[4H-pyrimido[1,2-a]indole-3,1'-cyclohexane]-10-ol
• SMILES: O=S(=O)(c1ccc2c(c1)c(O)c1n2CC2(C=N1)CCCCC2)N1CCC[C@H]1COc1ccccc1
• InChI: 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/h1,3-4,9-12,16,18,20,31H,2,5-8,13-15,17,19H2/t20-/m0/s1
• InChIKey: VXGRWDWEQGBMEQ-FQEVSTJZSA-N
• XLogP: 5.25
• TPSA: 84.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.63
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylspiro[4H-pyrimido[1,2-a]indole-3,1'-cyclohexane]-10-ol?

The IUPAC name of 8-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylspiro[4H-pyrimido[1,2-a]indole-3,1'-cyclohexane]-10-ol (CID 91021333) is 8-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylspiro[4H-pyrimido[1,2-a]indole-3,1'-cyclohexane]-10-ol.

What is the SMILES notation for 8-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylspiro[4H-pyrimido[1,2-a]indole-3,1'-cyclohexane]-10-ol?

The canonical SMILES for 8-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylspiro[4H-pyrimido[1,2-a]indole-3,1'-cyclohexane]-10-ol is O=S(=O)(c1ccc2c(c1)c(O)c1n2CC2(C=N1)CCCCC2)N1CCC[C@H]1COc1ccccc1.

What is the InChIKey of 8-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylspiro[4H-pyrimido[1,2-a]indole-3,1'-cyclohexane]-10-ol?

The InChIKey is VXGRWDWEQGBMEQ-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/h1,3-4,9-12,16,18,20,31H,2,5-8,13-15,17,19H2/t20-/m0/s1.

What are the key properties of 8-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylspiro[4H-pyrimido[1,2-a]indole-3,1'-cyclohexane]-10-ol?

8-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylspiro[4H-pyrimido[1,2-a]indole-3,1'-cyclohexane]-10-ol has a molecular weight of 493.63 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 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[4H-pyrimido[1,2-a]indole-3,1'-cyclohexane]-10-ol is sourced from PubChem (CID 91021333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).