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

C28H28N4O2 — CID 57413856

IUPAC2-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-(1H-indol-6-yl)phenyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(-c2ccc(-c3ccc4cc[nH]c4c3)cc2)c(C[C@@H]2CCN(C(=O)C3CC3)C2)n1
InChIInChI=1S/C28H28N4O2/c1-18-14-27(33)32(26(30-18)15-19-11-13-31(17-19)28(34)22-3-4-22)24-8-6-20(7-9-24)23-5-2-21-10-12-29-25(21)16-23/h2,5-10,12,14,16,19,22,29H,3-4,11,13,15,17H2,1H3/t19-/m0/s1
InChIKeyAUUBJDKWGQZAFN-IBGZPJMESA-N
MW452.56 g/mol
LogP4.49
Rot. Bonds5

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

2-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-(1H-indol-6-yl)phenyl]-6-methylpyrimidin-4-one (PubChem CID 57413856) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-(1H-indol-6-yl)phenyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-(1H-indol-6-yl)phenyl]-6-methylpyrimidin-4-one
PubChem CID57413856
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name2-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-(1H-indol-6-yl)phenyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(-c2ccc(-c3ccc4cc[nH]c4c3)cc2)c(C[C@@H]2CCN(C(=O)C3CC3)C2)n1
InChIInChI=1S/C28H28N4O2/c1-18-14-27(33)32(26(30-18)15-19-11-13-31(17-19)28(34)22-3-4-22)24-8-6-20(7-9-24)23-5-2-21-10-12-29-25(21)16-23/h2,5-10,12,14,16,19,22,29H,3-4,11,13,15,17H2,1H3/t19-/m0/s1
InChIKeyAUUBJDKWGQZAFN-IBGZPJMESA-N
XLogP4.49
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(1H-indazol-6-yl)phenyl]-1H-1,2,4-triazol-5-one
CID 77275254
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-ethyl-2-[4-(1H-indol-6-yl)phenyl]-6-methylpyrimidin-4-one
CID 76528285
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(2-methyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-5-one
CID 77444213
[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
4-[4-(4-aminophenyl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 77444100
3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(2,3-dihydro-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-5-one
CID 67376832
4-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 67376285
4-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 67376849
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(2,3-dihydro-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-5-one
CID 77444095
5-[4-[3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]-1,3-dihydroindol-2-one
CID 77444065
cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579875

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-(1H-indol-6-yl)phenyl]-6-methylpyrimidin-4-one?
The IUPAC name of 2-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-(1H-indol-6-yl)phenyl]-6-methylpyrimidin-4-one (CID 57413856) is 2-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-(1H-indol-6-yl)phenyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 2-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-(1H-indol-6-yl)phenyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 2-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-(1H-indol-6-yl)phenyl]-6-methylpyrimidin-4-one is Cc1cc(=O)n(-c2ccc(-c3ccc4cc[nH]c4c3)cc2)c(C[C@@H]2CCN(C(=O)C3CC3)C2)n1.
What is the InChIKey of 2-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-(1H-indol-6-yl)phenyl]-6-methylpyrimidin-4-one?
The InChIKey is AUUBJDKWGQZAFN-IBGZPJMESA-N. The full InChI is InChI=1S/C28H28N4O2/c1-18-14-27(33)32(26(30-18)15-19-11-13-31(17-19)28(34)22-3-4-22)24-8-6-20(7-9-24)23-5-2-21-10-12-29-25(21)16-23/h2,5-10,12,14,16,19,22,29H,3-4,11,13,15,17H2,1H3/t19-/m0/s1.
What are the key properties of 2-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-(1H-indol-6-yl)phenyl]-6-methylpyrimidin-4-one?
2-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-(1H-indol-6-yl)phenyl]-6-methylpyrimidin-4-one has a molecular weight of 452.56 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-(1H-indol-6-yl)phenyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 57413856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).