2-[3-[2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1H-indol-5-yl]-5-methylphenyl]-4,4-dimethylcyclohex-2-en-1-one

C29H34N2O2 — CID 86272318

IUPAC2-[3-[2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1H-indol-5-yl]-5-methylphenyl]-4,4-dimethylcyclohex-2-en-1-one
SMILESCc1cc(C2=CC(C)(C)CCC2=O)cc(-c2ccc3[nH]c(CN4CCC[C@@H]4CO)cc3c2)c1
InChIInChI=1S/C29H34N2O2/c1-19-11-21(14-22(12-19)26-16-29(2,3)9-8-28(26)33)20-6-7-27-23(13-20)15-24(30-27)17-31-10-4-5-25(31)18-32/h6-7,11-16,25,30,32H,4-5,8-10,17-18H2,1-3H3/t25-/m1/s1
InChIKeyBWFLGTVIVGEAEZ-RUZDIDTESA-N
MW442.60 g/mol
LogP5.87
Rot. Bonds5

About 2-[3-[2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1H-indol-5-yl]-5-methylphenyl]-4,4-dimethylcyclohex-2-en-1-one

2-[3-[2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1H-indol-5-yl]-5-methylphenyl]-4,4-dimethylcyclohex-2-en-1-one (PubChem CID 86272318) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is 2-[3-[2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1H-indol-5-yl]-5-methylphenyl]-4,4-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[3-[2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1H-indol-5-yl]-5-methylphenyl]-4,4-dimethylcyclohex-2-en-1-one
PubChem CID86272318
Molecular FormulaC29H34N2O2
Molecular Weight442.60 g/mol
Exact Mass442.26
IUPAC Name2-[3-[2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1H-indol-5-yl]-5-methylphenyl]-4,4-dimethylcyclohex-2-en-1-one
SMILESCc1cc(C2=CC(C)(C)CCC2=O)cc(-c2ccc3[nH]c(CN4CCC[C@@H]4CO)cc3c2)c1
InChIInChI=1S/C29H34N2O2/c1-19-11-21(14-22(12-19)26-16-29(2,3)9-8-28(26)33)20-6-7-27-23(13-20)15-24(30-27)17-31-10-4-5-25(31)18-32/h6-7,11-16,25,30,32H,4-5,8-10,17-18H2,1-3H3/t25-/m1/s1
InChIKeyBWFLGTVIVGEAEZ-RUZDIDTESA-N
XLogP5.87
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[3-[2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1H-indol-5-yl]-5-methylphenyl]-4,4-dimethylcyclohex-2-en-1-one with MolForge

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Related Compounds

N,2-dimethylpropan-2-amine;3-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1H-indol-5-yl]-5-methylbenzaldehyde;methanol
CID 144724446
[(2R)-1-[[5-(3-cyclopentyloxyphenyl)-1H-indol-2-yl]methyl]pyrrolidin-2-yl]methanol
CID 86272787
[(2R)-1-[[5-[3-(cyclopentyloxymethyl)phenyl]-1H-indol-2-yl]methyl]pyrrolidin-2-yl]methanol
CID 86274705
[(2R)-1-[[5-[4-(cyclohexen-1-yl)-2,3-dihydropyridin-6-yl]-1H-indol-2-yl]methyl]pyrrolidin-2-yl]methanol
CID 144724621
N-tert-butyl-5-[2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1H-indol-5-yl]-2-methoxypyridine-3-carboxamide
CID 86274461
2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one
CID 72857594
2-[[(2S)-2-(aminomethyl)piperidin-1-yl]methyl]-6-methyl-1H-quinolin-4-one
CID 97132129
[1-[(3,5-dimethylphenyl)methyl]piperidin-2-yl]methanol
CID 60685146
[1-[(5-chloro-1H-indol-2-yl)methyl]piperidin-2-yl]methyl N,N-dimethylcarbamate
CID 166380330
6-fluoro-2-[[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]methyl]-1H-quinolin-4-one
CID 97110018
[(2S)-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-2-yl]methanol
CID 79028438
4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methyl-2H-isoquinolin-1-one
CID 23084624

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1H-indol-5-yl]-5-methylphenyl]-4,4-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[3-[2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1H-indol-5-yl]-5-methylphenyl]-4,4-dimethylcyclohex-2-en-1-one (CID 86272318) is 2-[3-[2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1H-indol-5-yl]-5-methylphenyl]-4,4-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[3-[2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1H-indol-5-yl]-5-methylphenyl]-4,4-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[3-[2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1H-indol-5-yl]-5-methylphenyl]-4,4-dimethylcyclohex-2-en-1-one is Cc1cc(C2=CC(C)(C)CCC2=O)cc(-c2ccc3[nH]c(CN4CCC[C@@H]4CO)cc3c2)c1.
What is the InChIKey of 2-[3-[2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1H-indol-5-yl]-5-methylphenyl]-4,4-dimethylcyclohex-2-en-1-one?
The InChIKey is BWFLGTVIVGEAEZ-RUZDIDTESA-N. The full InChI is InChI=1S/C29H34N2O2/c1-19-11-21(14-22(12-19)26-16-29(2,3)9-8-28(26)33)20-6-7-27-23(13-20)15-24(30-27)17-31-10-4-5-25(31)18-32/h6-7,11-16,25,30,32H,4-5,8-10,17-18H2,1-3H3/t25-/m1/s1.
What are the key properties of 2-[3-[2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1H-indol-5-yl]-5-methylphenyl]-4,4-dimethylcyclohex-2-en-1-one?
2-[3-[2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1H-indol-5-yl]-5-methylphenyl]-4,4-dimethylcyclohex-2-en-1-one has a molecular weight of 442.60 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1H-indol-5-yl]-5-methylphenyl]-4,4-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 86272318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).