3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]-5,5-dimethylimidazol-4-one

C28H30N4O2 — CID 118125374

IUPAC3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]-5,5-dimethylimidazol-4-one
SMILESCC1(C)N=C(c2ccc(-c3ccc4[nH]ccc4c3)cc2)N(C[C@@H]2CCN(C(=O)C3CC3)C2)C1=O
InChIInChI=1S/C28H30N4O2/c1-28(2)27(34)32(17-18-12-14-31(16-18)26(33)21-7-8-21)25(30-28)20-5-3-19(4-6-20)22-9-10-24-23(15-22)11-13-29-24/h3-6,9-11,13,15,18,21,29H,7-8,12,14,16-17H2,1-2H3/t18-/m1/s1
InChIKeyYUWNTCLBUZQGFQ-GOSISDBHSA-N
MW454.57 g/mol
LogP4.46
Rot. Bonds5

About 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]-5,5-dimethylimidazol-4-one

3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]-5,5-dimethylimidazol-4-one (PubChem CID 118125374) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]-5,5-dimethylimidazol-4-one.

Molecular Properties

Compound Name3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]-5,5-dimethylimidazol-4-one
PubChem CID118125374
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]-5,5-dimethylimidazol-4-one
SMILESCC1(C)N=C(c2ccc(-c3ccc4[nH]ccc4c3)cc2)N(C[C@@H]2CCN(C(=O)C3CC3)C2)C1=O
InChIInChI=1S/C28H30N4O2/c1-28(2)27(34)32(17-18-12-14-31(16-18)26(33)21-7-8-21)25(30-28)20-5-3-19(4-6-20)22-9-10-24-23(15-22)11-13-29-24/h3-6,9-11,13,15,18,21,29H,7-8,12,14,16-17H2,1-2H3/t18-/m1/s1
InChIKeyYUWNTCLBUZQGFQ-GOSISDBHSA-N
XLogP4.46
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethyl-2-(4-quinolin-6-ylphenyl)imidazol-4-one
CID 118125461
3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-indazol-3-yl)phenyl]-5,5-dimethylimidazol-4-one
CID 118125515
6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[4-(1H-indol-6-yl)-3-methylphenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 123941977
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
6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[3-fluoro-4-(1H-indol-6-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 123638207
2-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-5-phenylimidazol-4-one
CID 131999283
6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[5-(1H-indol-6-yl)thiophen-2-yl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 123173310
cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-5-yl)phenyl]-5-isocyanobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 154598655
3-[[3-(cyclopropanecarbonyl)imidazolidin-1-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CID 144586671
cyclopropyl-[(3R)-3-[[2-[4-(1H-indol-5-yl)phenyl]-6-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579534
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-oxazol-2-yl]phenyl]-5,5-dimethylimidazol-4-one
CID 144869972

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]-5,5-dimethylimidazol-4-one?
The IUPAC name of 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]-5,5-dimethylimidazol-4-one (CID 118125374) is 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]-5,5-dimethylimidazol-4-one.
What is the SMILES notation for 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]-5,5-dimethylimidazol-4-one?
The canonical SMILES for 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]-5,5-dimethylimidazol-4-one is CC1(C)N=C(c2ccc(-c3ccc4[nH]ccc4c3)cc2)N(C[C@@H]2CCN(C(=O)C3CC3)C2)C1=O.
What is the InChIKey of 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]-5,5-dimethylimidazol-4-one?
The InChIKey is YUWNTCLBUZQGFQ-GOSISDBHSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-28(2)27(34)32(17-18-12-14-31(16-18)26(33)21-7-8-21)25(30-28)20-5-3-19(4-6-20)22-9-10-24-23(15-22)11-13-29-24/h3-6,9-11,13,15,18,21,29H,7-8,12,14,16-17H2,1-2H3/t18-/m1/s1.
What are the key properties of 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]-5,5-dimethylimidazol-4-one?
3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]-5,5-dimethylimidazol-4-one has a molecular weight of 454.57 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]-5,5-dimethylimidazol-4-one is sourced from PubChem (CID 118125374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).