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

C25H28FN3O4S — CID 11496771

IUPAC8-[(2S)-2-[(4-fluoro-3-methylphenoxy)methyl]pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one
SMILESCc1cc(OC[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C(=O)C2=NCC(C)(C)CN23)ccc1F
InChIInChI=1S/C25H28FN3O4S/c1-16-11-18(6-8-21(16)26)33-13-17-5-4-10-29(17)34(31,32)19-7-9-22-20(12-19)23(30)24-27-14-25(2,3)15-28(22)24/h6-9,11-12,17H,4-5,10,13-15H2,1-3H3/t17-/m0/s1
InChIKeyGQUMSSPCFQPAMJ-KRWDZBQOSA-N
MW485.58 g/mol
LogP3.81
Rot. Bonds5

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

8-[(2S)-2-[(4-fluoro-3-methylphenoxy)methyl]pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one (PubChem CID 11496771) has the molecular formula C25H28FN3O4S and a molecular weight of 485.58 g/mol. Its IUPAC name is 8-[(2S)-2-[(4-fluoro-3-methylphenoxy)methyl]pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one.

Molecular Properties

Compound Name8-[(2S)-2-[(4-fluoro-3-methylphenoxy)methyl]pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one
PubChem CID11496771
Molecular FormulaC25H28FN3O4S
Molecular Weight485.58 g/mol
Exact Mass485.18
IUPAC Name8-[(2S)-2-[(4-fluoro-3-methylphenoxy)methyl]pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one
SMILESCc1cc(OC[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C(=O)C2=NCC(C)(C)CN23)ccc1F
InChIInChI=1S/C25H28FN3O4S/c1-16-11-18(6-8-21(16)26)33-13-17-5-4-10-29(17)34(31,32)19-7-9-22-20(12-19)23(30)24-27-14-25(2,3)15-28(22)24/h6-9,11-12,17H,4-5,10,13-15H2,1-3H3/t17-/m0/s1
InChIKeyGQUMSSPCFQPAMJ-KRWDZBQOSA-N
XLogP3.81
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-[(2S)-2-[(4-chlorophenoxy)methyl]pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one
CID 11634523
8-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one
CID 11639726
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
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-(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-1H-indole-2,3-dione
CID 18672067
5-[2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1-[(4-phenylmethoxyphenyl)methyl]indole-2,3-dione
CID 68907020
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
1-benzyl-5-[2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
CID 68936208

Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-2-[(4-fluoro-3-methylphenoxy)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-fluoro-3-methylphenoxy)methyl]pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one (CID 11496771) is 8-[(2S)-2-[(4-fluoro-3-methylphenoxy)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-fluoro-3-methylphenoxy)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-fluoro-3-methylphenoxy)methyl]pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one is Cc1cc(OC[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C(=O)C2=NCC(C)(C)CN23)ccc1F.
What is the InChIKey of 8-[(2S)-2-[(4-fluoro-3-methylphenoxy)methyl]pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one?
The InChIKey is GQUMSSPCFQPAMJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H28FN3O4S/c1-16-11-18(6-8-21(16)26)33-13-17-5-4-10-29(17)34(31,32)19-7-9-22-20(12-19)23(30)24-27-14-25(2,3)15-28(22)24/h6-9,11-12,17H,4-5,10,13-15H2,1-3H3/t17-/m0/s1.
What are the key properties of 8-[(2S)-2-[(4-fluoro-3-methylphenoxy)methyl]pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one?
8-[(2S)-2-[(4-fluoro-3-methylphenoxy)methyl]pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one has a molecular weight of 485.58 g/mol, XLogP of 3.81, 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-fluoro-3-methylphenoxy)methyl]pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one is sourced from PubChem (CID 11496771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).