cyclopentanone;3-(cyclopenten-1-yl)-1H-indole-6-carboxylic acid;3-cyclopentyl-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1-methylindole-6-carboxylate

C74H80BrN5O11 — CID 161021446

IUPACcyclopentanone;3-(cyclopenten-1-yl)-1H-indole-6-carboxylic acid;3-cyclopentyl-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1-methylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCC3)c(Br)n(C)c2c1.COC(=O)c1ccc2c(C3CCCC3)cn(C)c2c1.O=C(O)c1ccc2c(C3=CCCC3)c[nH]c2c1.O=C(O)c1ccc2c(C3CCCC3)c[nH]c2c1.O=C(O)c1ccc2cc[nH]c2c1.O=C1CCCC1
InChIInChI=1S/C16H18BrNO2.C16H19NO2.C14H15NO2.C14H13NO2.C9H7NO2.C5H8O/c1-18-13-9-11(16(19)20-2)7-8-12(13)14(15(18)17)10-5-3-4-6-10;1-17-10-14(11-5-3-4-6-11)13-8-7-12(9-15(13)17)16(18)19-2;2*16-14(17)10-5-6-11-12(8-15-13(11)7-10)9-3-1-2-4-9;11-9(12)7-2-1-6-3-4-10-8(6)5-7;6-5-3-1-2-4-5/h7-10H,3-6H2,1-2H3;7-11H,3-6H2,1-2H3;5-9,15H,1-4H2,(H,16,17);3,5-8,15H,1-2,4H2,(H,16,17);1-5,10H,(H,11,12);1-4H2
InChIKeyTYKSFLZGQGLJDI-UHFFFAOYSA-N
MW1295.38 g/mol
LogP17.96
Rot. Bonds9

About cyclopentanone;3-(cyclopenten-1-yl)-1H-indole-6-carboxylic acid;3-cyclopentyl-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1-methylindole-6-carboxylate

cyclopentanone;3-(cyclopenten-1-yl)-1H-indole-6-carboxylic acid;3-cyclopentyl-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1-methylindole-6-carboxylate (PubChem CID 161021446) has the molecular formula C74H80BrN5O11 and a molecular weight of 1295.38 g/mol. Its IUPAC name is cyclopentanone;3-(cyclopenten-1-yl)-1H-indole-6-carboxylic acid;3-cyclopentyl-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1-methylindole-6-carboxylate.

Molecular Properties

Compound Namecyclopentanone;3-(cyclopenten-1-yl)-1H-indole-6-carboxylic acid;3-cyclopentyl-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1-methylindole-6-carboxylate
PubChem CID161021446
Molecular FormulaC74H80BrN5O11
Molecular Weight1295.38 g/mol
Exact Mass1293.50
IUPAC Namecyclopentanone;3-(cyclopenten-1-yl)-1H-indole-6-carboxylic acid;3-cyclopentyl-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1-methylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCC3)c(Br)n(C)c2c1.COC(=O)c1ccc2c(C3CCCC3)cn(C)c2c1.O=C(O)c1ccc2c(C3=CCCC3)c[nH]c2c1.O=C(O)c1ccc2c(C3CCCC3)c[nH]c2c1.O=C(O)c1ccc2cc[nH]c2c1.O=C1CCCC1
InChIInChI=1S/C16H18BrNO2.C16H19NO2.C14H15NO2.C14H13NO2.C9H7NO2.C5H8O/c1-18-13-9-11(16(19)20-2)7-8-12(13)14(15(18)17)10-5-3-4-6-10;1-17-10-14(11-5-3-4-6-11)13-8-7-12(9-15(13)17)16(18)19-2;2*16-14(17)10-5-6-11-12(8-15-13(11)7-10)9-3-1-2-4-9;11-9(12)7-2-1-6-3-4-10-8(6)5-7;6-5-3-1-2-4-5/h7-10H,3-6H2,1-2H3;7-11H,3-6H2,1-2H3;5-9,15H,1-4H2,(H,16,17);3,5-8,15H,1-2,4H2,(H,16,17);1-5,10H,(H,11,12);1-4H2
InChIKeyTYKSFLZGQGLJDI-UHFFFAOYSA-N
XLogP17.96
TPSA238.80 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001295.38
LogP ≤ 517.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze cyclopentanone;3-(cyclopenten-1-yl)-1H-indole-6-carboxylic acid;3-cyclopentyl-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1-methylindole-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclopentanone;3-(cyclopenten-1-yl)-1H-indole-6-carboxylic acid;3-cyclopentyl-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1-methylindole-6-carboxylate?
The IUPAC name of cyclopentanone;3-(cyclopenten-1-yl)-1H-indole-6-carboxylic acid;3-cyclopentyl-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1-methylindole-6-carboxylate (CID 161021446) is cyclopentanone;3-(cyclopenten-1-yl)-1H-indole-6-carboxylic acid;3-cyclopentyl-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1-methylindole-6-carboxylate.
What is the SMILES notation for cyclopentanone;3-(cyclopenten-1-yl)-1H-indole-6-carboxylic acid;3-cyclopentyl-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1-methylindole-6-carboxylate?
The canonical SMILES for cyclopentanone;3-(cyclopenten-1-yl)-1H-indole-6-carboxylic acid;3-cyclopentyl-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1-methylindole-6-carboxylate is COC(=O)c1ccc2c(C3CCCC3)c(Br)n(C)c2c1.COC(=O)c1ccc2c(C3CCCC3)cn(C)c2c1.O=C(O)c1ccc2c(C3=CCCC3)c[nH]c2c1.O=C(O)c1ccc2c(C3CCCC3)c[nH]c2c1.O=C(O)c1ccc2cc[nH]c2c1.O=C1CCCC1.
What is the InChIKey of cyclopentanone;3-(cyclopenten-1-yl)-1H-indole-6-carboxylic acid;3-cyclopentyl-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1-methylindole-6-carboxylate?
The InChIKey is TYKSFLZGQGLJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2.C16H19NO2.C14H15NO2.C14H13NO2.C9H7NO2.C5H8O/c1-18-13-9-11(16(19)20-2)7-8-12(13)14(15(18)17)10-5-3-4-6-10;1-17-10-14(11-5-3-4-6-11)13-8-7-12(9-15(13)17)16(18)19-2;2*16-14(17)10-5-6-11-12(8-15-13(11)7-10)9-3-1-2-4-9;11-9(12)7-2-1-6-3-4-10-8(6)5-7;6-5-3-1-2-4-5/h7-10H,3-6H2,1-2H3;7-11H,3-6H2,1-2H3;5-9,15H,1-4H2,(H,16,17);3,5-8,15H,1-2,4H2,(H,16,17);1-5,10H,(H,11,12);1-4H2.
What are the key properties of cyclopentanone;3-(cyclopenten-1-yl)-1H-indole-6-carboxylic acid;3-cyclopentyl-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1-methylindole-6-carboxylate?
cyclopentanone;3-(cyclopenten-1-yl)-1H-indole-6-carboxylic acid;3-cyclopentyl-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1-methylindole-6-carboxylate has a molecular weight of 1295.38 g/mol, XLogP of 17.96, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentanone;3-(cyclopenten-1-yl)-1H-indole-6-carboxylic acid;3-cyclopentyl-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1-methylindole-6-carboxylate is sourced from PubChem (CID 161021446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).