methyl 2-[4-(1H-indol-3-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate

C21H26N2O3 — CID 75453695

IUPACmethyl 2-[4-(1H-indol-3-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
SMILESCOC(=O)C12CCCC1CN(C(=O)CCCc1c[nH]c3ccccc13)C2
InChIInChI=1S/C21H26N2O3/c1-26-20(25)21-11-5-7-16(21)13-23(14-21)19(24)10-4-6-15-12-22-18-9-3-2-8-17(15)18/h2-3,8-9,12,16,22H,4-7,10-11,13-14H2,1H3
InChIKeyCGEOJKMJDJHFFH-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.29
Rot. Bonds5

About methyl 2-[4-(1H-indol-3-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate

methyl 2-[4-(1H-indol-3-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate (PubChem CID 75453695) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is methyl 2-[4-(1H-indol-3-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(1H-indol-3-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
PubChem CID75453695
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Namemethyl 2-[4-(1H-indol-3-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
SMILESCOC(=O)C12CCCC1CN(C(=O)CCCc1c[nH]c3ccccc13)C2
InChIInChI=1S/C21H26N2O3/c1-26-20(25)21-11-5-7-16(21)13-23(14-21)19(24)10-4-6-15-12-22-18-9-3-2-8-17(15)18/h2-3,8-9,12,16,22H,4-7,10-11,13-14H2,1H3
InChIKeyCGEOJKMJDJHFFH-UHFFFAOYSA-N
XLogP3.29
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-[4-(1H-indol-3-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate with MolForge

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Related Compounds

4-(1H-indol-3-yl)-1-(3-methoxypyrrolidin-1-yl)butan-1-one
CID 103536932
(3aS,7aR)-2-[3-(1H-indol-3-yl)propanoyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 70749812
4-(1H-indol-3-yl)-1-pyrrolidin-1-ylbutan-1-one
CID 18108564
1-[(3S)-3-aminopyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 94075010
1-[4-(1H-indol-3-yl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256041
1-[4-[(dimethylamino)methyl]-4-methoxypiperidin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 163318056
(1R,5S)-3-[4-(1H-indol-3-yl)butanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133120396
1-(4-anilinopiperidin-1-yl)-4-(1H-indol-3-yl)butan-1-one
CID 47051691
ethyl 1-[4-(1H-indol-3-yl)butanoyl]piperidine-4-carboxylate
CID 35512444
4-[4-(1H-indol-3-yl)butanoyl]-N,N,1-trimethylpiperazine-2-carboxamide
CID 110086524
4-(1H-indol-3-yl)-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butan-1-one
CID 154808721
4-(1H-indol-3-yl)-1-morpholin-4-ylbutan-1-one
CID 645040

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1H-indol-3-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
The IUPAC name of methyl 2-[4-(1H-indol-3-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate (CID 75453695) is methyl 2-[4-(1H-indol-3-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate.
What is the SMILES notation for methyl 2-[4-(1H-indol-3-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
The canonical SMILES for methyl 2-[4-(1H-indol-3-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate is COC(=O)C12CCCC1CN(C(=O)CCCc1c[nH]c3ccccc13)C2.
What is the InChIKey of methyl 2-[4-(1H-indol-3-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
The InChIKey is CGEOJKMJDJHFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-26-20(25)21-11-5-7-16(21)13-23(14-21)19(24)10-4-6-15-12-22-18-9-3-2-8-17(15)18/h2-3,8-9,12,16,22H,4-7,10-11,13-14H2,1H3.
What are the key properties of methyl 2-[4-(1H-indol-3-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
methyl 2-[4-(1H-indol-3-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1H-indol-3-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate is sourced from PubChem (CID 75453695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).