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

C24H26ClN3O4S — CID 11634523

IUPAC8-[(2S)-2-[(4-chlorophenoxy)methyl]pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one
SMILESCC1(C)CN=C2C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4ccc(Cl)cc4)ccc3N2C1
InChIInChI=1S/C24H26ClN3O4S/c1-24(2)14-26-23-22(29)20-12-19(9-10-21(20)27(23)15-24)33(30,31)28-11-3-4-17(28)13-32-18-7-5-16(25)6-8-18/h5-10,12,17H,3-4,11,13-15H2,1-2H3/t17-/m0/s1
InChIKeyOBUDOLWMYFSIPW-KRWDZBQOSA-N
MW488.01 g/mol
LogP4.01
Rot. Bonds5

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

8-[(2S)-2-[(4-chlorophenoxy)methyl]pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one (PubChem CID 11634523) has the molecular formula C24H26ClN3O4S and a molecular weight of 488.01 g/mol. Its IUPAC name is 8-[(2S)-2-[(4-chlorophenoxy)methyl]pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one.

Molecular Properties

Compound Name8-[(2S)-2-[(4-chlorophenoxy)methyl]pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one
PubChem CID11634523
Molecular FormulaC24H26ClN3O4S
Molecular Weight488.01 g/mol
Exact Mass487.13
IUPAC Name8-[(2S)-2-[(4-chlorophenoxy)methyl]pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one
SMILESCC1(C)CN=C2C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4ccc(Cl)cc4)ccc3N2C1
InChIInChI=1S/C24H26ClN3O4S/c1-24(2)14-26-23-22(29)20-12-19(9-10-21(20)27(23)15-24)33(30,31)28-11-3-4-17(28)13-32-18-7-5-16(25)6-8-18/h5-10,12,17H,3-4,11,13-15H2,1-2H3/t17-/m0/s1
InChIKeyOBUDOLWMYFSIPW-KRWDZBQOSA-N
XLogP4.01
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.01
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-[(2S)-2-[(4-fluoro-3-methylphenoxy)methyl]pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one
CID 11496771
8-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one
CID 11639726
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
3,3-dimethyl-8-[(2S)-2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]sulfonyl-2,4-dihydropyrimido[1,2-a]indol-10-one
CID 11626641
methyl 5-[[(2S)-1-[(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)sulfonyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylate
CID 11699168
3,3-dimethyl-8-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-2,4-dihydropyrimido[1,2-a]indol-10-one
CID 46226751
1-methyl-5-[(2S)-2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
CID 11647018
5-[2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1-[(4-phenylmethoxyphenyl)methyl]indole-2,3-dione
CID 68907020
5-[2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2,3-dione
CID 18672067
1-(3,4-dichlorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidine
CID 3718020
5-[2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1-(3-phenylpropyl)indole-2,3-dione
CID 22456680
1-benzyl-5-[(2S)-2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
CID 11576540

Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-2-[(4-chlorophenoxy)methyl]pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one?
The IUPAC name of 8-[(2S)-2-[(4-chlorophenoxy)methyl]pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one (CID 11634523) is 8-[(2S)-2-[(4-chlorophenoxy)methyl]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-[(4-chlorophenoxy)methyl]pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one?
The canonical SMILES for 8-[(2S)-2-[(4-chlorophenoxy)methyl]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]4COc4ccc(Cl)cc4)ccc3N2C1.
What is the InChIKey of 8-[(2S)-2-[(4-chlorophenoxy)methyl]pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one?
The InChIKey is OBUDOLWMYFSIPW-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H26ClN3O4S/c1-24(2)14-26-23-22(29)20-12-19(9-10-21(20)27(23)15-24)33(30,31)28-11-3-4-17(28)13-32-18-7-5-16(25)6-8-18/h5-10,12,17H,3-4,11,13-15H2,1-2H3/t17-/m0/s1.
What are the key properties of 8-[(2S)-2-[(4-chlorophenoxy)methyl]pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one?
8-[(2S)-2-[(4-chlorophenoxy)methyl]pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one has a molecular weight of 488.01 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-2-[(4-chlorophenoxy)methyl]pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one is sourced from PubChem (CID 11634523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).