3-cyclopentyl-1-methyl-2-propylindole-6-carboxylic acid;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1-methyl-2-propylindole-6-carboxylate

C53H66BrN3O6 — CID 158309522

IUPAC3-cyclopentyl-1-methyl-2-propylindole-6-carboxylic acid;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1-methyl-2-propylindole-6-carboxylate
SMILESCCCc1c(C2CCCC2)c2ccc(C(=O)O)cc2n1C.CCCc1c(C2CCCC2)c2ccc(C(=O)OC)cc2n1C.COC(=O)c1ccc2c(C3CCCC3)c(Br)n(C)c2c1
InChIInChI=1S/C19H25NO2.C18H23NO2.C16H18BrNO2/c1-4-7-16-18(13-8-5-6-9-13)15-11-10-14(19(21)22-3)12-17(15)20(16)2;1-3-6-15-17(12-7-4-5-8-12)14-10-9-13(18(20)21)11-16(14)19(15)2;1-18-13-9-11(16(19)20-2)7-8-12(13)14(15(18)17)10-5-3-4-6-10/h10-13H,4-9H2,1-3H3;9-12H,3-8H2,1-2H3,(H,20,21);7-10H,3-6H2,1-2H3
InChIKeyGNMUKIZSBBKJMJ-UHFFFAOYSA-N
MW921.03 g/mol
LogP13.45
Rot. Bonds10

About 3-cyclopentyl-1-methyl-2-propylindole-6-carboxylic acid;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1-methyl-2-propylindole-6-carboxylate

3-cyclopentyl-1-methyl-2-propylindole-6-carboxylic acid;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1-methyl-2-propylindole-6-carboxylate (PubChem CID 158309522) has the molecular formula C53H66BrN3O6 and a molecular weight of 921.03 g/mol. Its IUPAC name is 3-cyclopentyl-1-methyl-2-propylindole-6-carboxylic acid;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1-methyl-2-propylindole-6-carboxylate.

Molecular Properties

Compound Name3-cyclopentyl-1-methyl-2-propylindole-6-carboxylic acid;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1-methyl-2-propylindole-6-carboxylate
PubChem CID158309522
Molecular FormulaC53H66BrN3O6
Molecular Weight921.03 g/mol
Exact Mass919.41
IUPAC Name3-cyclopentyl-1-methyl-2-propylindole-6-carboxylic acid;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1-methyl-2-propylindole-6-carboxylate
SMILESCCCc1c(C2CCCC2)c2ccc(C(=O)O)cc2n1C.CCCc1c(C2CCCC2)c2ccc(C(=O)OC)cc2n1C.COC(=O)c1ccc2c(C3CCCC3)c(Br)n(C)c2c1
InChIInChI=1S/C19H25NO2.C18H23NO2.C16H18BrNO2/c1-4-7-16-18(13-8-5-6-9-13)15-11-10-14(19(21)22-3)12-17(15)20(16)2;1-3-6-15-17(12-7-4-5-8-12)14-10-9-13(18(20)21)11-16(14)19(15)2;1-18-13-9-11(16(19)20-2)7-8-12(13)14(15(18)17)10-5-3-4-6-10/h10-13H,4-9H2,1-3H3;9-12H,3-8H2,1-2H3,(H,20,21);7-10H,3-6H2,1-2H3
InChIKeyGNMUKIZSBBKJMJ-UHFFFAOYSA-N
XLogP13.45
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.03
LogP ≤ 513.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

lithium;sodium;butane;3-cyclopentyl-1,2-dimethylindole-6-carboxylic acid;iodomethane;methane;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1,2-dimethylindole-6-carboxylate;hydroxide
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2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carboxylic acid;methyl 2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carboxylate;methyl 3-cyclohexyl-2-formyl-1-methylindole-6-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-1-methyl-2-propylindole-6-carboxylic acid;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1-methyl-2-propylindole-6-carboxylate?
The IUPAC name of 3-cyclopentyl-1-methyl-2-propylindole-6-carboxylic acid;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1-methyl-2-propylindole-6-carboxylate (CID 158309522) is 3-cyclopentyl-1-methyl-2-propylindole-6-carboxylic acid;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1-methyl-2-propylindole-6-carboxylate.
What is the SMILES notation for 3-cyclopentyl-1-methyl-2-propylindole-6-carboxylic acid;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1-methyl-2-propylindole-6-carboxylate?
The canonical SMILES for 3-cyclopentyl-1-methyl-2-propylindole-6-carboxylic acid;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1-methyl-2-propylindole-6-carboxylate is CCCc1c(C2CCCC2)c2ccc(C(=O)O)cc2n1C.CCCc1c(C2CCCC2)c2ccc(C(=O)OC)cc2n1C.COC(=O)c1ccc2c(C3CCCC3)c(Br)n(C)c2c1.
What is the InChIKey of 3-cyclopentyl-1-methyl-2-propylindole-6-carboxylic acid;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1-methyl-2-propylindole-6-carboxylate?
The InChIKey is GNMUKIZSBBKJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2.C18H23NO2.C16H18BrNO2/c1-4-7-16-18(13-8-5-6-9-13)15-11-10-14(19(21)22-3)12-17(15)20(16)2;1-3-6-15-17(12-7-4-5-8-12)14-10-9-13(18(20)21)11-16(14)19(15)2;1-18-13-9-11(16(19)20-2)7-8-12(13)14(15(18)17)10-5-3-4-6-10/h10-13H,4-9H2,1-3H3;9-12H,3-8H2,1-2H3,(H,20,21);7-10H,3-6H2,1-2H3.
What are the key properties of 3-cyclopentyl-1-methyl-2-propylindole-6-carboxylic acid;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1-methyl-2-propylindole-6-carboxylate?
3-cyclopentyl-1-methyl-2-propylindole-6-carboxylic acid;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1-methyl-2-propylindole-6-carboxylate has a molecular weight of 921.03 g/mol, XLogP of 13.45, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-1-methyl-2-propylindole-6-carboxylic acid;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1-methyl-2-propylindole-6-carboxylate is sourced from PubChem (CID 158309522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).