2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid;methyl 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylate

C45H52Cl2N4O6 — CID 159569787

IUPAC2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid;methyl 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylate
SMILESCC(CC(=O)N1C2CC3CC1CC(C(=O)O)(C3)C2)c1c[nH]c2cccc(Cl)c12.COC(=O)C12CC3CC(C1)N(C(=O)CC(C)c1c[nH]c4cccc(Cl)c14)C(C3)C2
InChIInChI=1S/C23H27ClN2O3.C22H25ClN2O3/c1-13(17-12-25-19-5-3-4-18(24)21(17)19)6-20(27)26-15-7-14-8-16(26)11-23(9-14,10-15)22(28)29-2;1-12(16-11-24-18-4-2-3-17(23)20(16)18)5-19(26)25-14-6-13-7-15(25)10-22(8-13,9-14)21(27)28/h3-5,12-16,25H,6-11H2,1-2H3;2-4,11-15,24H,5-10H2,1H3,(H,27,28)
InChIKeyMHRAEXUDCPIZPC-UHFFFAOYSA-N
MW815.84 g/mol
LogP9.21
Rot. Bonds8

About 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid;methyl 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylate

2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid;methyl 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylate (PubChem CID 159569787) has the molecular formula C45H52Cl2N4O6 and a molecular weight of 815.84 g/mol. Its IUPAC name is 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid;methyl 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylate.

Molecular Properties

Compound Name2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid;methyl 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylate
PubChem CID159569787
Molecular FormulaC45H52Cl2N4O6
Molecular Weight815.84 g/mol
Exact Mass814.33
IUPAC Name2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid;methyl 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylate
SMILESCC(CC(=O)N1C2CC3CC1CC(C(=O)O)(C3)C2)c1c[nH]c2cccc(Cl)c12.COC(=O)C12CC3CC(C1)N(C(=O)CC(C)c1c[nH]c4cccc(Cl)c14)C(C3)C2
InChIInChI=1S/C23H27ClN2O3.C22H25ClN2O3/c1-13(17-12-25-19-5-3-4-18(24)21(17)19)6-20(27)26-15-7-14-8-16(26)11-23(9-14,10-15)22(28)29-2;1-12(16-11-24-18-4-2-3-17(23)20(16)18)5-19(26)25-14-6-13-7-15(25)10-22(8-13,9-14)21(27)28/h3-5,12-16,25H,6-11H2,1-2H3;2-4,11-15,24H,5-10H2,1H3,(H,27,28)
InChIKeyMHRAEXUDCPIZPC-UHFFFAOYSA-N
XLogP9.21
TPSA135.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.84
LogP ≤ 59.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid;methyl 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylate with MolForge

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Related Compounds

2-[3-(4-methyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid
CID 71696274
2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-1-carboxylic acid
CID 118073227
2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.03,7]nonane-5-carbonitrile
CID 129115039
3-(4-methyl-1H-indol-3-yl)-1-[5-(2H-tetrazol-5-yl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]butan-1-one
CID 71696468
4-chloro-3-[4-[(1S)-5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl]-4-oxobutan-2-yl]-1H-indole-2-carbonitrile
CID 129115143
4-chloro-3-[4-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indole-2-carbonitrile
CID 123590559
3-(4-chloro-1-methylsulfonylindol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one
CID 71696213
2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-6-carboxylic acid
CID 118073190
1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)-3-phenylpropan-1-one
CID 71696464
1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one
CID 71696537
3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)butan-1-one
CID 129115223
4-(4-chloro-1H-indol-3-yl)pentanoic acid
CID 115420859

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid;methyl 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylate?
The IUPAC name of 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid;methyl 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylate (CID 159569787) is 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid;methyl 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylate.
What is the SMILES notation for 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid;methyl 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylate?
The canonical SMILES for 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid;methyl 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylate is CC(CC(=O)N1C2CC3CC1CC(C(=O)O)(C3)C2)c1c[nH]c2cccc(Cl)c12.COC(=O)C12CC3CC(C1)N(C(=O)CC(C)c1c[nH]c4cccc(Cl)c14)C(C3)C2.
What is the InChIKey of 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid;methyl 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylate?
The InChIKey is MHRAEXUDCPIZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O3.C22H25ClN2O3/c1-13(17-12-25-19-5-3-4-18(24)21(17)19)6-20(27)26-15-7-14-8-16(26)11-23(9-14,10-15)22(28)29-2;1-12(16-11-24-18-4-2-3-17(23)20(16)18)5-19(26)25-14-6-13-7-15(25)10-22(8-13,9-14)21(27)28/h3-5,12-16,25H,6-11H2,1-2H3;2-4,11-15,24H,5-10H2,1H3,(H,27,28).
What are the key properties of 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid;methyl 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylate?
2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid;methyl 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylate has a molecular weight of 815.84 g/mol, XLogP of 9.21, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid;methyl 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylate is sourced from PubChem (CID 159569787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).