8-[(2S)-2-[(2-chloro-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one

C23H25ClN4O4S — CID 11698804

About 8-[(2S)-2-[(2-chloro-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one

8-[(2S)-2-[(2-chloro-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one (PubChem CID 11698804) has the molecular formula C23H25ClN4O4S and a molecular weight of 489.00 g/mol. Its IUPAC name is 8-[(2S)-2-[(2-chloro-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one.

Molecular Properties

• Compound Name: 8-[(2S)-2-[(2-chloro-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one
• PubChem CID: 11698804
• Molecular Formula: C23H25ClN4O4S
• Molecular Weight: 489.00 g/mol
• Exact Mass: 488.13
• IUPAC Name: 8-[(2S)-2-[(2-chloro-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one
• SMILES: CC1(C)CN=C2C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4cccnc4Cl)ccc3N2C1
• InChI: InChI=1S/C23H25ClN4O4S/c1-23(2)13-26-22-20(29)17-11-16(7-8-18(17)27(22)14-23)33(30,31)28-10-4-5-15(28)12-32-19-6-3-9-25-21(19)24/h3,6-9,11,15H,4-5,10,12-14H2,1-2H3/t15-/m0/s1
• InChIKey: QTLSNBAHJGPBHT-HNNXBMFYSA-N
• XLogP: 3.41
• TPSA: 92.17 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.00
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-2-[(2-chloro-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one?

The IUPAC name of 8-[(2S)-2-[(2-chloro-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one (CID 11698804) is 8-[(2S)-2-[(2-chloro-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one.

What is the SMILES notation for 8-[(2S)-2-[(2-chloro-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one?

The canonical SMILES for 8-[(2S)-2-[(2-chloro-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one is CC1(C)CN=C2C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4cccnc4Cl)ccc3N2C1.

What is the InChIKey of 8-[(2S)-2-[(2-chloro-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one?

The InChIKey is QTLSNBAHJGPBHT-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H25ClN4O4S/c1-23(2)13-26-22-20(29)17-11-16(7-8-18(17)27(22)14-23)33(30,31)28-10-4-5-15(28)12-32-19-6-3-9-25-21(19)24/h3,6-9,11,15H,4-5,10,12-14H2,1-2H3/t15-/m0/s1.

What are the key properties of 8-[(2S)-2-[(2-chloro-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one?

8-[(2S)-2-[(2-chloro-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one has a molecular weight of 489.00 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2S)-2-[(2-chloro-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one is sourced from PubChem (CID 11698804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).