2-[1-[(6R,9S)-7-cyclodecyl-7-azabicyclo[4.2.2]decan-9-yl]indol-3-yl]-2-oxoacetic acid

C29H40N2O3 — CID 134482114

IUPAC2-[1-[(6R,9S)-7-cyclodecyl-7-azabicyclo[4.2.2]decan-9-yl]indol-3-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1cn([C@H]2C[C@H]3CCCCC2CN3C2CCCCCCCCC2)c2ccccc12
InChIInChI=1S/C29H40N2O3/c32-28(29(33)34)25-20-31(26-17-11-10-16-24(25)26)27-18-23-15-9-8-12-21(27)19-30(23)22-13-6-4-2-1-3-5-7-14-22/h10-11,16-17,20-23,27H,1-9,12-15,18-19H2,(H,33,34)/t21?,23-,27+/m1/s1
InChIKeyDMNUYVLKAFAHOA-QHGYMGQKSA-N
MW464.65 g/mol
LogP6.61
Rot. Bonds4

About 2-[1-[(6R,9S)-7-cyclodecyl-7-azabicyclo[4.2.2]decan-9-yl]indol-3-yl]-2-oxoacetic acid

2-[1-[(6R,9S)-7-cyclodecyl-7-azabicyclo[4.2.2]decan-9-yl]indol-3-yl]-2-oxoacetic acid (PubChem CID 134482114) has the molecular formula C29H40N2O3 and a molecular weight of 464.65 g/mol. Its IUPAC name is 2-[1-[(6R,9S)-7-cyclodecyl-7-azabicyclo[4.2.2]decan-9-yl]indol-3-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[1-[(6R,9S)-7-cyclodecyl-7-azabicyclo[4.2.2]decan-9-yl]indol-3-yl]-2-oxoacetic acid
PubChem CID134482114
Molecular FormulaC29H40N2O3
Molecular Weight464.65 g/mol
Exact Mass464.30
IUPAC Name2-[1-[(6R,9S)-7-cyclodecyl-7-azabicyclo[4.2.2]decan-9-yl]indol-3-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1cn([C@H]2C[C@H]3CCCCC2CN3C2CCCCCCCCC2)c2ccccc12
InChIInChI=1S/C29H40N2O3/c32-28(29(33)34)25-20-31(26-17-11-10-16-24(25)26)27-18-23-15-9-8-12-21(27)19-30(23)22-13-6-4-2-1-3-5-7-14-22/h10-11,16-17,20-23,27H,1-9,12-15,18-19H2,(H,33,34)/t21?,23-,27+/m1/s1
InChIKeyDMNUYVLKAFAHOA-QHGYMGQKSA-N
XLogP6.61
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(1R,5S)-9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl]indol-3-yl]-2-oxoacetamide
CID 90266735
ethane;methyl 2-[1-(9-cyclodecyl-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl)indol-3-yl]-2-oxoacetate
CID 144657401
3-[2-[1-(7-cyclodecyl-7-azabicyclo[4.2.2]decan-9-yl)benzimidazol-2-yl]pyrrolidin-1-yl]propanoic acid
CID 123886126
1-[(5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]indole-3-carboxylic acid
CID 68762000
ethane;2-(1-methylindol-3-yl)-2-oxoacetic acid
CID 91016552
2-oxo-2-[1-[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]indol-3-yl]acetic acid
CID 40580804
(2-iodophenyl)-[1-[(3R)-1-methylazepan-3-yl]indol-3-yl]methanone
CID 124518631
2-[[2-[3-[7-(3-bicyclo[3.3.1]nonanyl)-7-azabicyclo[4.2.2]decan-9-yl]-2,4-dioxoquinazolin-1-yl]acetyl]amino]acetic acid
CID 123735860
ethyl 2-[3-[(6R)-7-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-7-azabicyclo[4.2.2]decan-9-yl]-2,4-dioxoquinazolin-1-yl]acetate
CID 134444559
1-[(3R,4S)-3-hydroxyoxan-4-yl]indole-3-carboxamide
CID 140797945
2-(1-cyclobutylindol-3-yl)-2-methylpropanoic acid
CID 115115319
2-cyclohexyl-1-(1-methylindol-3-yl)ethanone
CID 43161950

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6R,9S)-7-cyclodecyl-7-azabicyclo[4.2.2]decan-9-yl]indol-3-yl]-2-oxoacetic acid?
The IUPAC name of 2-[1-[(6R,9S)-7-cyclodecyl-7-azabicyclo[4.2.2]decan-9-yl]indol-3-yl]-2-oxoacetic acid (CID 134482114) is 2-[1-[(6R,9S)-7-cyclodecyl-7-azabicyclo[4.2.2]decan-9-yl]indol-3-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[1-[(6R,9S)-7-cyclodecyl-7-azabicyclo[4.2.2]decan-9-yl]indol-3-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[1-[(6R,9S)-7-cyclodecyl-7-azabicyclo[4.2.2]decan-9-yl]indol-3-yl]-2-oxoacetic acid is O=C(O)C(=O)c1cn([C@H]2C[C@H]3CCCCC2CN3C2CCCCCCCCC2)c2ccccc12.
What is the InChIKey of 2-[1-[(6R,9S)-7-cyclodecyl-7-azabicyclo[4.2.2]decan-9-yl]indol-3-yl]-2-oxoacetic acid?
The InChIKey is DMNUYVLKAFAHOA-QHGYMGQKSA-N. The full InChI is InChI=1S/C29H40N2O3/c32-28(29(33)34)25-20-31(26-17-11-10-16-24(25)26)27-18-23-15-9-8-12-21(27)19-30(23)22-13-6-4-2-1-3-5-7-14-22/h10-11,16-17,20-23,27H,1-9,12-15,18-19H2,(H,33,34)/t21?,23-,27+/m1/s1.
What are the key properties of 2-[1-[(6R,9S)-7-cyclodecyl-7-azabicyclo[4.2.2]decan-9-yl]indol-3-yl]-2-oxoacetic acid?
2-[1-[(6R,9S)-7-cyclodecyl-7-azabicyclo[4.2.2]decan-9-yl]indol-3-yl]-2-oxoacetic acid has a molecular weight of 464.65 g/mol, XLogP of 6.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(6R,9S)-7-cyclodecyl-7-azabicyclo[4.2.2]decan-9-yl]indol-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 134482114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).