3,3-dimethyl-8-[(2S)-2-(phenoxymethyl)pyrrolidine-1-carbonyl]-2,4-dihydropyrimido[1,2-a]indol-10-one

C25H27N3O3 — CID 11589775

IUPAC3,3-dimethyl-8-[(2S)-2-(phenoxymethyl)pyrrolidine-1-carbonyl]-2,4-dihydropyrimido[1,2-a]indol-10-one
SMILESCC1(C)CN=C2C(=O)c3cc(C(=O)N4CCC[C@H]4COc4ccccc4)ccc3N2C1
InChIInChI=1S/C25H27N3O3/c1-25(2)15-26-23-22(29)20-13-17(10-11-21(20)28(23)16-25)24(30)27-12-6-7-18(27)14-31-19-8-4-3-5-9-19/h3-5,8-11,13,18H,6-7,12,14-16H2,1-2H3/t18-/m0/s1
InChIKeyQWLRIACUZMTDDV-SFHVURJKSA-N
MW417.51 g/mol
LogP3.81
Rot. Bonds4

About 3,3-dimethyl-8-[(2S)-2-(phenoxymethyl)pyrrolidine-1-carbonyl]-2,4-dihydropyrimido[1,2-a]indol-10-one

3,3-dimethyl-8-[(2S)-2-(phenoxymethyl)pyrrolidine-1-carbonyl]-2,4-dihydropyrimido[1,2-a]indol-10-one (PubChem CID 11589775) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 3,3-dimethyl-8-[(2S)-2-(phenoxymethyl)pyrrolidine-1-carbonyl]-2,4-dihydropyrimido[1,2-a]indol-10-one.

Molecular Properties

Compound Name3,3-dimethyl-8-[(2S)-2-(phenoxymethyl)pyrrolidine-1-carbonyl]-2,4-dihydropyrimido[1,2-a]indol-10-one
PubChem CID11589775
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name3,3-dimethyl-8-[(2S)-2-(phenoxymethyl)pyrrolidine-1-carbonyl]-2,4-dihydropyrimido[1,2-a]indol-10-one
SMILESCC1(C)CN=C2C(=O)c3cc(C(=O)N4CCC[C@H]4COc4ccccc4)ccc3N2C1
InChIInChI=1S/C25H27N3O3/c1-25(2)15-26-23-22(29)20-13-17(10-11-21(20)28(23)16-25)24(30)27-12-6-7-18(27)14-31-19-8-4-3-5-9-19/h3-5,8-11,13,18H,6-7,12,14-16H2,1-2H3/t18-/m0/s1
InChIKeyQWLRIACUZMTDDV-SFHVURJKSA-N
XLogP3.81
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-Methyl-1-[2-(4-methylphenoxy)ethyl]indole-2,3-dione
CID 2145489
Pyrimidoindolone, 19b
CID 44473054
5-Methyl-1-(2-phenoxyethyl)indole-2,3-dione
CID 2130284
5-Methyl-1-(2-(m-tolyloxy)ethyl)indoline-2,3-dione
CID 2130285
trimethyl (1S,9R,15S)-14-(furan-2-carbonyl)-8-prop-2-enyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate
CID 16759794
1-[(4-methoxyphenyl)methyl]-5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]indole-2,3-dione
CID 73212454
Ethyl 4-methoxy-6,12-dioxoindolo[2,1-b]quinazoline-8-carboxylate
CID 505804
trimethyl (1S,9R,15S)-14-(furan-2-carbonyl)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate
CID 16759721
1-Methylheptyl 4-methoxy-6,12-dioxo-indolo[2,1-b]quinazoline-8-carboxylate
CID 505808
4-methoxy-8-[(E)-oct-1-enyl]indolo[2,1-b]quinazoline-6,12-dione
CID 6478562
Indolo[2,1-b]quinazoline-6,12-dione, 4-methoxy-8-octyl-
CID 505837
4-methoxy-8-[(Z)-oct-1-enyl]indolo[2,1-b]quinazoline-6,12-dione
CID 6478567

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-8-[(2S)-2-(phenoxymethyl)pyrrolidine-1-carbonyl]-2,4-dihydropyrimido[1,2-a]indol-10-one?
The IUPAC name of 3,3-dimethyl-8-[(2S)-2-(phenoxymethyl)pyrrolidine-1-carbonyl]-2,4-dihydropyrimido[1,2-a]indol-10-one (CID 11589775) is 3,3-dimethyl-8-[(2S)-2-(phenoxymethyl)pyrrolidine-1-carbonyl]-2,4-dihydropyrimido[1,2-a]indol-10-one.
What is the SMILES notation for 3,3-dimethyl-8-[(2S)-2-(phenoxymethyl)pyrrolidine-1-carbonyl]-2,4-dihydropyrimido[1,2-a]indol-10-one?
The canonical SMILES for 3,3-dimethyl-8-[(2S)-2-(phenoxymethyl)pyrrolidine-1-carbonyl]-2,4-dihydropyrimido[1,2-a]indol-10-one is CC1(C)CN=C2C(=O)c3cc(C(=O)N4CCC[C@H]4COc4ccccc4)ccc3N2C1.
What is the InChIKey of 3,3-dimethyl-8-[(2S)-2-(phenoxymethyl)pyrrolidine-1-carbonyl]-2,4-dihydropyrimido[1,2-a]indol-10-one?
The InChIKey is QWLRIACUZMTDDV-SFHVURJKSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-25(2)15-26-23-22(29)20-13-17(10-11-21(20)28(23)16-25)24(30)27-12-6-7-18(27)14-31-19-8-4-3-5-9-19/h3-5,8-11,13,18H,6-7,12,14-16H2,1-2H3/t18-/m0/s1.
What are the key properties of 3,3-dimethyl-8-[(2S)-2-(phenoxymethyl)pyrrolidine-1-carbonyl]-2,4-dihydropyrimido[1,2-a]indol-10-one?
3,3-dimethyl-8-[(2S)-2-(phenoxymethyl)pyrrolidine-1-carbonyl]-2,4-dihydropyrimido[1,2-a]indol-10-one has a molecular weight of 417.51 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-8-[(2S)-2-(phenoxymethyl)pyrrolidine-1-carbonyl]-2,4-dihydropyrimido[1,2-a]indol-10-one is sourced from PubChem (CID 11589775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).