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

C53H63Br3N3NaO8 — CID 161079568

IUPACsodium;2-(2-bromo-3-cyclohexyl-6-methoxycarbonylindol-1-yl)acetic acid;carbanide;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.[CH3-].[Na+]
InChIInChI=1S/C18H20BrNO4.C18H22BrNO2.C16H18BrNO2.CH3.Na/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;1H3;/q;;;-1;+1
InChIKeyJMQJZVLXTKYYEL-UHFFFAOYSA-N
MW1132.80 g/mol
LogP11.80
Rot. Bonds9

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

sodium;2-(2-bromo-3-cyclohexyl-6-methoxycarbonylindol-1-yl)acetic acid;carbanide;methyl 2-bromo-3-cyclohexyl-1-ethylindole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate (PubChem CID 161079568) has the molecular formula C53H63Br3N3NaO8 and a molecular weight of 1132.80 g/mol. Its IUPAC name is sodium;2-(2-bromo-3-cyclohexyl-6-methoxycarbonylindol-1-yl)acetic acid;carbanide;methyl 2-bromo-3-cyclohexyl-1-ethylindole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate.

Molecular Properties

Compound Namesodium;2-(2-bromo-3-cyclohexyl-6-methoxycarbonylindol-1-yl)acetic acid;carbanide;methyl 2-bromo-3-cyclohexyl-1-ethylindole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate
PubChem CID161079568
Molecular FormulaC53H63Br3N3NaO8
Molecular Weight1132.80 g/mol
Exact Mass1129.21
IUPAC Namesodium;2-(2-bromo-3-cyclohexyl-6-methoxycarbonylindol-1-yl)acetic acid;carbanide;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.[CH3-].[Na+]
InChIInChI=1S/C18H20BrNO4.C18H22BrNO2.C16H18BrNO2.CH3.Na/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;1H3;/q;;;-1;+1
InChIKeyJMQJZVLXTKYYEL-UHFFFAOYSA-N
XLogP11.80
TPSA141.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001132.80
LogP ≤ 511.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze sodium;2-(2-bromo-3-cyclohexyl-6-methoxycarbonylindol-1-yl)acetic acid;carbanide;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-6-(methoxycarbonyl)-1H-indole-1-acetate
CID 59549017
[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
methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-ethenylphenyl)-1H-indole-6-carboxylate
CID 69387075
methyl 3-cyclohexyl-2-(2-ethenylphenyl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-ethenylphenyl)-1-prop-2-ynylindole-6-carboxylate
CID 87605196
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
2-[3-cyclohexyl-2-(furan-3-yl)-6-methoxycarbonylindol-1-yl]acetic acid;methyl 3-cyclohexyl-1-ethyl-2-(furan-3-yl)indole-6-carboxylate;methyl 3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carboxylate
CID 90872327

Frequently Asked Questions

What is the IUPAC name of sodium;2-(2-bromo-3-cyclohexyl-6-methoxycarbonylindol-1-yl)acetic acid;carbanide;methyl 2-bromo-3-cyclohexyl-1-ethylindole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate?
The IUPAC name of sodium;2-(2-bromo-3-cyclohexyl-6-methoxycarbonylindol-1-yl)acetic acid;carbanide;methyl 2-bromo-3-cyclohexyl-1-ethylindole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate (CID 161079568) is sodium;2-(2-bromo-3-cyclohexyl-6-methoxycarbonylindol-1-yl)acetic acid;carbanide;methyl 2-bromo-3-cyclohexyl-1-ethylindole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate.
What is the SMILES notation for sodium;2-(2-bromo-3-cyclohexyl-6-methoxycarbonylindol-1-yl)acetic acid;carbanide;methyl 2-bromo-3-cyclohexyl-1-ethylindole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate?
The canonical SMILES for sodium;2-(2-bromo-3-cyclohexyl-6-methoxycarbonylindol-1-yl)acetic acid;carbanide;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.[CH3-].[Na+].
What is the InChIKey of sodium;2-(2-bromo-3-cyclohexyl-6-methoxycarbonylindol-1-yl)acetic acid;carbanide;methyl 2-bromo-3-cyclohexyl-1-ethylindole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate?
The InChIKey is JMQJZVLXTKYYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO4.C18H22BrNO2.C16H18BrNO2.CH3.Na/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;1H3;/q;;;-1;+1.
What are the key properties of sodium;2-(2-bromo-3-cyclohexyl-6-methoxycarbonylindol-1-yl)acetic acid;carbanide;methyl 2-bromo-3-cyclohexyl-1-ethylindole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate?
sodium;2-(2-bromo-3-cyclohexyl-6-methoxycarbonylindol-1-yl)acetic acid;carbanide;methyl 2-bromo-3-cyclohexyl-1-ethylindole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate has a molecular weight of 1132.80 g/mol, XLogP of 11.80, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-(2-bromo-3-cyclohexyl-6-methoxycarbonylindol-1-yl)acetic acid;carbanide;methyl 2-bromo-3-cyclohexyl-1-ethylindole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate is sourced from PubChem (CID 161079568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).