2-(2-bromo-3-cyclohexyl-6-methoxycarbonylindol-1-yl)acetic acid;methyl 2-bromo-3-cyclohexyl-1-ethylindole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate

C52H60Br3N3O8 — CID 90834064

IUPAC2-(2-bromo-3-cyclohexyl-6-methoxycarbonylindol-1-yl)acetic acid;methyl 2-bromo-3-cyclohexyl-1-ethylindole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate
SMILESCCn1c(Br)c(C2CCCCC2)c2ccc(C(=O)OC)cc21.COC(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(Br)n(CC(=O)O)c2c1
InChIInChI=1S/C18H20BrNO4.C18H22BrNO2.C16H18BrNO2/c1-24-18(23)12-7-8-13-14(9-12)20(10-15(21)22)17(19)16(13)11-5-3-2-4-6-11;1-3-20-15-11-13(18(21)22-2)9-10-14(15)16(17(20)19)12-7-5-4-6-8-12;1-20-16(19)11-7-8-12-13(9-11)18-15(17)14(12)10-5-3-2-4-6-10/h7-9,11H,2-6,10H2,1H3,(H,21,22);9-12H,3-8H2,1-2H3;7-10,18H,2-6H2,1H3
InChIKeyULTIXIAMSPGXGF-UHFFFAOYSA-N
MW1094.78 g/mol
LogP14.35
Rot. Bonds9

About 2-(2-bromo-3-cyclohexyl-6-methoxycarbonylindol-1-yl)acetic acid;methyl 2-bromo-3-cyclohexyl-1-ethylindole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate

2-(2-bromo-3-cyclohexyl-6-methoxycarbonylindol-1-yl)acetic acid;methyl 2-bromo-3-cyclohexyl-1-ethylindole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate (PubChem CID 90834064) has the molecular formula C52H60Br3N3O8 and a molecular weight of 1094.78 g/mol. Its IUPAC name is 2-(2-bromo-3-cyclohexyl-6-methoxycarbonylindol-1-yl)acetic acid;methyl 2-bromo-3-cyclohexyl-1-ethylindole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate.

Molecular Properties

Compound Name2-(2-bromo-3-cyclohexyl-6-methoxycarbonylindol-1-yl)acetic acid;methyl 2-bromo-3-cyclohexyl-1-ethylindole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate
PubChem CID90834064
Molecular FormulaC52H60Br3N3O8
Molecular Weight1094.78 g/mol
Exact Mass1091.19
IUPAC Name2-(2-bromo-3-cyclohexyl-6-methoxycarbonylindol-1-yl)acetic acid;methyl 2-bromo-3-cyclohexyl-1-ethylindole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate
SMILESCCn1c(Br)c(C2CCCCC2)c2ccc(C(=O)OC)cc21.COC(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(Br)n(CC(=O)O)c2c1
InChIInChI=1S/C18H20BrNO4.C18H22BrNO2.C16H18BrNO2/c1-24-18(23)12-7-8-13-14(9-12)20(10-15(21)22)17(19)16(13)11-5-3-2-4-6-11;1-3-20-15-11-13(18(21)22-2)9-10-14(15)16(17(20)19)12-7-5-4-6-8-12;1-20-16(19)11-7-8-12-13(9-11)18-15(17)14(12)10-5-3-2-4-6-10/h7-9,11H,2-6,10H2,1H3,(H,21,22);9-12H,3-8H2,1-2H3;7-10,18H,2-6H2,1H3
InChIKeyULTIXIAMSPGXGF-UHFFFAOYSA-N
XLogP14.35
TPSA141.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001094.78
LogP ≤ 514.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-(2-bromo-3-cyclohexyl-6-methoxycarbonylindol-1-yl)acetic acid;methyl 2-bromo-3-cyclohexyl-1-ethylindole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate with MolForge

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Related Compounds

[2-bromo-3-cyclohexyl-6-(methoxycarbonyl)-1H-indol-1-yl]acetic acid
CID 21105285
methyl 3-cyclohexyl-1-(3-hydroxypropyl)-2-(2-phenylmethoxycarbonyl-1H-indol-7-yl)indole-6-carboxylate
CID 57811839
Methyl 2-bromo-3-cyclohexyl-1-(2-ethoxy-2-oxoethyl)indole-6-carboxylate
CID 58765213
Methyl 2-bromo-3-cyclohexyl-6-(methoxycarbonyl)-1H-indole-1-acetate
CID 59549017
methyl 3-cyclohexyl-2-(dihydroxy-lambda3-bromanyl)-1H-indole-6-carboxylate
CID 59664817
9H-carbazole-2-carboxylic acid;4-[3-(dimethylamino)phenyl]-1,10-dimethylpyrrolo[3,2-b]carbazole-2-carboxylic acid
CID 67610345
[3-cyclohexyl-2-[2-({[2-(dimethylamino)ethyl]amino}methyl)phenyl]-6-(methoxycarbonyl)-1H-indol-1-yl]acetic acid
CID 68505199
[2-bromo-6-(tert-butoxycarbonyl)-3-cyclohexyl-1H-indol-1-yl]acetic acid
CID 68509336
Methyl 2-bromo-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate
CID 69005200
methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]-1H-indole-6-carboxylate
CID 69094368
tert-butyl 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylate;3-cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid
CID 69345077
3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid;methyl 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylate
CID 69350446

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3-cyclohexyl-6-methoxycarbonylindol-1-yl)acetic acid;methyl 2-bromo-3-cyclohexyl-1-ethylindole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate?
The IUPAC name of 2-(2-bromo-3-cyclohexyl-6-methoxycarbonylindol-1-yl)acetic acid;methyl 2-bromo-3-cyclohexyl-1-ethylindole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate (CID 90834064) is 2-(2-bromo-3-cyclohexyl-6-methoxycarbonylindol-1-yl)acetic acid;methyl 2-bromo-3-cyclohexyl-1-ethylindole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate.
What is the SMILES notation for 2-(2-bromo-3-cyclohexyl-6-methoxycarbonylindol-1-yl)acetic acid;methyl 2-bromo-3-cyclohexyl-1-ethylindole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate?
The canonical SMILES for 2-(2-bromo-3-cyclohexyl-6-methoxycarbonylindol-1-yl)acetic acid;methyl 2-bromo-3-cyclohexyl-1-ethylindole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate is CCn1c(Br)c(C2CCCCC2)c2ccc(C(=O)OC)cc21.COC(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(Br)n(CC(=O)O)c2c1.
What is the InChIKey of 2-(2-bromo-3-cyclohexyl-6-methoxycarbonylindol-1-yl)acetic acid;methyl 2-bromo-3-cyclohexyl-1-ethylindole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate?
The InChIKey is ULTIXIAMSPGXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO4.C18H22BrNO2.C16H18BrNO2/c1-24-18(23)12-7-8-13-14(9-12)20(10-15(21)22)17(19)16(13)11-5-3-2-4-6-11;1-3-20-15-11-13(18(21)22-2)9-10-14(15)16(17(20)19)12-7-5-4-6-8-12;1-20-16(19)11-7-8-12-13(9-11)18-15(17)14(12)10-5-3-2-4-6-10/h7-9,11H,2-6,10H2,1H3,(H,21,22);9-12H,3-8H2,1-2H3;7-10,18H,2-6H2,1H3.
What are the key properties of 2-(2-bromo-3-cyclohexyl-6-methoxycarbonylindol-1-yl)acetic acid;methyl 2-bromo-3-cyclohexyl-1-ethylindole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate?
2-(2-bromo-3-cyclohexyl-6-methoxycarbonylindol-1-yl)acetic acid;methyl 2-bromo-3-cyclohexyl-1-ethylindole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate has a molecular weight of 1094.78 g/mol, XLogP of 14.35, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3-cyclohexyl-6-methoxycarbonylindol-1-yl)acetic acid;methyl 2-bromo-3-cyclohexyl-1-ethylindole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate is sourced from PubChem (CID 90834064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).