3-cyclohexyl-2-(furan-3-yl)-1H-indole-5-carboxylic acid;1H-indole-5-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-5-carboxylate

C44H44BrN3O7 — CID 162209232

IUPAC3-cyclohexyl-2-(furan-3-yl)-1H-indole-5-carboxylic acid;1H-indole-5-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]c(Br)c(C3CCCCC3)c2c1.O=C(O)c1ccc2[nH]c(-c3ccoc3)c(C3CCCCC3)c2c1.O=C(O)c1ccc2[nH]ccc2c1
InChIInChI=1S/C19H19NO3.C16H18BrNO2.C9H7NO2/c21-19(22)13-6-7-16-15(10-13)17(12-4-2-1-3-5-12)18(20-16)14-8-9-23-11-14;1-20-16(19)11-7-8-13-12(9-11)14(15(17)18-13)10-5-3-2-4-6-10;11-9(12)7-1-2-8-6(5-7)3-4-10-8/h6-12,20H,1-5H2,(H,21,22);7-10,18H,2-6H2,1H3;1-5,10H,(H,11,12)
InChIKeyZSPQADJQFXMUNR-UHFFFAOYSA-N
MW806.75 g/mol
LogP11.80
Rot. Bonds6

About 3-cyclohexyl-2-(furan-3-yl)-1H-indole-5-carboxylic acid;1H-indole-5-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-5-carboxylate

3-cyclohexyl-2-(furan-3-yl)-1H-indole-5-carboxylic acid;1H-indole-5-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-5-carboxylate (PubChem CID 162209232) has the molecular formula C44H44BrN3O7 and a molecular weight of 806.75 g/mol. Its IUPAC name is 3-cyclohexyl-2-(furan-3-yl)-1H-indole-5-carboxylic acid;1H-indole-5-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-5-carboxylate.

Molecular Properties

Compound Name3-cyclohexyl-2-(furan-3-yl)-1H-indole-5-carboxylic acid;1H-indole-5-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-5-carboxylate
PubChem CID162209232
Molecular FormulaC44H44BrN3O7
Molecular Weight806.75 g/mol
Exact Mass805.24
IUPAC Name3-cyclohexyl-2-(furan-3-yl)-1H-indole-5-carboxylic acid;1H-indole-5-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]c(Br)c(C3CCCCC3)c2c1.O=C(O)c1ccc2[nH]c(-c3ccoc3)c(C3CCCCC3)c2c1.O=C(O)c1ccc2[nH]ccc2c1
InChIInChI=1S/C19H19NO3.C16H18BrNO2.C9H7NO2/c21-19(22)13-6-7-16-15(10-13)17(12-4-2-1-3-5-12)18(20-16)14-8-9-23-11-14;1-20-16(19)11-7-8-13-12(9-11)14(15(17)18-13)10-5-3-2-4-6-10;11-9(12)7-1-2-8-6(5-7)3-4-10-8/h6-12,20H,1-5H2,(H,21,22);7-10,18H,2-6H2,1H3;1-5,10H,(H,11,12)
InChIKeyZSPQADJQFXMUNR-UHFFFAOYSA-N
XLogP11.80
TPSA161.41 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.75
LogP ≤ 511.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 3-cyclohexyl-2-(furan-3-yl)-1H-indole-5-carboxylic acid;1H-indole-5-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-5-carboxylate with MolForge

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Related Compounds

2-Furan-2-YL-2-(1H-indol-3-YL)-ethylamine acetate
CID 24746779
ethyl 4-[5-[bis(1H-indol-3-yl)methyl]furan-2-yl]benzoate
CID 4688834
1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]propan-1-one;1-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-2-methylpropan-1-one;octanedioic acid
CID 67671212
[3-(2,5-diphenylfuran-3-yl)-1H-indol-5-yl]methanol
CID 140896420
2-[1-(1-benzofuran-3-yl)ethyl]-5-[3-[(3-formyl-1H-indol-2-yl)-methoxymethyl]-1H-indol-5-yl]-1H-indole-3-carbaldehyde
CID 146186228
[2-[1-(1-benzofuran-3-yl)ethyl]-3-formylindol-1-yl]methyl 2-[cyclopropyl(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate
CID 146186251
2-[1-(1-benzofuran-3-yl)ethyl]-1H-indole-3-carbaldehyde;2-[1H-indol-3-yl(methoxy)methyl]-1H-indole-3-carbaldehyde
CID 153352965
[2-[1-(1-benzofuran-3-yl)ethyl]-3-formylindol-1-yl] 2-[cyclopropyl(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate
CID 153352968
lithium;1-bromo-4-fluorobenzene;1-(4-fluorophenyl)indole-5-carboxylic acid;methyl 1-(4-fluorophenyl)indole-5-carboxylate;methyl 1H-indole-5-carboxylate;hydroxide
CID 157068924
5-methoxy-1H-indole;4-[[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoic acid;5-methoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole;methyl 4-(bromomethyl)benzoate;methyl 4-[[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoate;piperidin-4-one
CID 157279319
sodium;hydride;1H-indol-4-ol;3-methylbenzaldehyde;(Z)-2-methyl-3-(3-methylphenyl)prop-2-enenitrile;4-(3-methylphenyl)-2-oxo-7H-pyrano[2,3-e]indole-3-carbonitrile;propanenitrile
CID 157732964
3-(bromomethyl)-5-(hydroxymethyl)benzaldehyde;2-[5-[[3-formyl-5-(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetic acid;2-(5-hydroxy-1H-indol-3-yl)acetic acid;methyl 2-[5-[[3-formyl-5-(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetate;methyl 2-(5-hydroxy-1H-indol-3-yl)acetate
CID 157803701

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-(furan-3-yl)-1H-indole-5-carboxylic acid;1H-indole-5-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-5-carboxylate?
The IUPAC name of 3-cyclohexyl-2-(furan-3-yl)-1H-indole-5-carboxylic acid;1H-indole-5-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-5-carboxylate (CID 162209232) is 3-cyclohexyl-2-(furan-3-yl)-1H-indole-5-carboxylic acid;1H-indole-5-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-5-carboxylate.
What is the SMILES notation for 3-cyclohexyl-2-(furan-3-yl)-1H-indole-5-carboxylic acid;1H-indole-5-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-5-carboxylate?
The canonical SMILES for 3-cyclohexyl-2-(furan-3-yl)-1H-indole-5-carboxylic acid;1H-indole-5-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-5-carboxylate is COC(=O)c1ccc2[nH]c(Br)c(C3CCCCC3)c2c1.O=C(O)c1ccc2[nH]c(-c3ccoc3)c(C3CCCCC3)c2c1.O=C(O)c1ccc2[nH]ccc2c1.
What is the InChIKey of 3-cyclohexyl-2-(furan-3-yl)-1H-indole-5-carboxylic acid;1H-indole-5-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-5-carboxylate?
The InChIKey is ZSPQADJQFXMUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3.C16H18BrNO2.C9H7NO2/c21-19(22)13-6-7-16-15(10-13)17(12-4-2-1-3-5-12)18(20-16)14-8-9-23-11-14;1-20-16(19)11-7-8-13-12(9-11)14(15(17)18-13)10-5-3-2-4-6-10;11-9(12)7-1-2-8-6(5-7)3-4-10-8/h6-12,20H,1-5H2,(H,21,22);7-10,18H,2-6H2,1H3;1-5,10H,(H,11,12).
What are the key properties of 3-cyclohexyl-2-(furan-3-yl)-1H-indole-5-carboxylic acid;1H-indole-5-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-5-carboxylate?
3-cyclohexyl-2-(furan-3-yl)-1H-indole-5-carboxylic acid;1H-indole-5-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-5-carboxylate has a molecular weight of 806.75 g/mol, XLogP of 11.80, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-(furan-3-yl)-1H-indole-5-carboxylic acid;1H-indole-5-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-5-carboxylate is sourced from PubChem (CID 162209232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).