3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-ethyl-2-[4-(1H-indol-6-yl)phenyl]-6-methylpyrimidin-4-one

C30H32N4O2 — CID 76528285

IUPAC3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-ethyl-2-[4-(1H-indol-6-yl)phenyl]-6-methylpyrimidin-4-one
SMILESCCc1c(C)nc(-c2ccc(-c3ccc4cc[nH]c4c3)cc2)n(CC2CCN(C(=O)C3CC3)C2)c1=O
InChIInChI=1S/C30H32N4O2/c1-3-26-19(2)32-28(34(30(26)36)18-20-13-15-33(17-20)29(35)24-9-10-24)23-7-4-21(5-8-23)25-11-6-22-12-14-31-27(22)16-25/h4-8,11-12,14,16,20,24,31H,3,9-10,13,15,17-18H2,1-2H3
InChIKeyQJMXVUHGMJNZNY-UHFFFAOYSA-N
MW480.61 g/mol
LogP5.19
Rot. Bonds6

About 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-ethyl-2-[4-(1H-indol-6-yl)phenyl]-6-methylpyrimidin-4-one

3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-ethyl-2-[4-(1H-indol-6-yl)phenyl]-6-methylpyrimidin-4-one (PubChem CID 76528285) has the molecular formula C30H32N4O2 and a molecular weight of 480.61 g/mol. Its IUPAC name is 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-ethyl-2-[4-(1H-indol-6-yl)phenyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-ethyl-2-[4-(1H-indol-6-yl)phenyl]-6-methylpyrimidin-4-one
PubChem CID76528285
Molecular FormulaC30H32N4O2
Molecular Weight480.61 g/mol
Exact Mass480.25
IUPAC Name3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-ethyl-2-[4-(1H-indol-6-yl)phenyl]-6-methylpyrimidin-4-one
SMILESCCc1c(C)nc(-c2ccc(-c3ccc4cc[nH]c4c3)cc2)n(CC2CCN(C(=O)C3CC3)C2)c1=O
InChIInChI=1S/C30H32N4O2/c1-3-26-19(2)32-28(34(30(26)36)18-20-13-15-33(17-20)29(35)24-9-10-24)23-7-4-21(5-8-23)25-11-6-22-12-14-31-27(22)16-25/h4-8,11-12,14,16,20,24,31H,3,9-10,13,15,17-18H2,1-2H3
InChIKeyQJMXVUHGMJNZNY-UHFFFAOYSA-N
XLogP5.19
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[[7-bromo-2-[4-(1H-indol-6-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 77147531
cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-4-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66581765
cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579875
cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-6-(4-methylpiperazine-1-carbonyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579845
4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[3-fluoro-4-(1H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one
CID 56942979
cyclopropyl-[(3R)-3-[[2-[4-(1H-indol-5-yl)phenyl]-6-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579534
2-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-(1H-indol-6-yl)phenyl]-6-methylpyrimidin-4-one
CID 57413856
cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-5-yl)phenyl]-5-isocyanobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 154598655
cyclopropyl-[(3S)-3-[[3-[4-(1H-indol-5-yl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 56943806
cyclopropyl-[3-[[2-[4-(1H-indol-5-yl)phenyl]imidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 56944874
1-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]benzimidazole-4-carbonitrile
CID 77147651
3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]-5,5-dimethylimidazol-4-one
CID 118125374

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-ethyl-2-[4-(1H-indol-6-yl)phenyl]-6-methylpyrimidin-4-one?
The IUPAC name of 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-ethyl-2-[4-(1H-indol-6-yl)phenyl]-6-methylpyrimidin-4-one (CID 76528285) is 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-ethyl-2-[4-(1H-indol-6-yl)phenyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-ethyl-2-[4-(1H-indol-6-yl)phenyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-ethyl-2-[4-(1H-indol-6-yl)phenyl]-6-methylpyrimidin-4-one is CCc1c(C)nc(-c2ccc(-c3ccc4cc[nH]c4c3)cc2)n(CC2CCN(C(=O)C3CC3)C2)c1=O.
What is the InChIKey of 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-ethyl-2-[4-(1H-indol-6-yl)phenyl]-6-methylpyrimidin-4-one?
The InChIKey is QJMXVUHGMJNZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O2/c1-3-26-19(2)32-28(34(30(26)36)18-20-13-15-33(17-20)29(35)24-9-10-24)23-7-4-21(5-8-23)25-11-6-22-12-14-31-27(22)16-25/h4-8,11-12,14,16,20,24,31H,3,9-10,13,15,17-18H2,1-2H3.
What are the key properties of 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-ethyl-2-[4-(1H-indol-6-yl)phenyl]-6-methylpyrimidin-4-one?
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-ethyl-2-[4-(1H-indol-6-yl)phenyl]-6-methylpyrimidin-4-one has a molecular weight of 480.61 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-ethyl-2-[4-(1H-indol-6-yl)phenyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 76528285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).