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

C64H69N3O11 — CID 90872327

IUPAC2-[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
SMILESCCn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)OC)cc21.COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)n(CC(=O)O)c2c1
InChIInChI=1S/C22H23NO5.C22H25NO3.C20H21NO3/c1-27-22(26)15-7-8-17-18(11-15)23(12-19(24)25)21(16-9-10-28-13-16)20(17)14-5-3-2-4-6-14;1-3-23-19-13-16(22(24)25-2)9-10-18(19)20(15-7-5-4-6-8-15)21(23)17-11-12-26-14-17;1-23-20(22)14-7-8-16-17(11-14)21-19(15-9-10-24-12-15)18(16)13-5-3-2-4-6-13/h7-11,13-14H,2-6,12H2,1H3,(H,24,25);9-15H,3-8H2,1-2H3;7-13,21H,2-6H2,1H3
InChIKeyNHQOTVDYSQRRGK-UHFFFAOYSA-N
MW1056.27 g/mol
LogP15.84
Rot. Bonds12

About 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

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 (PubChem CID 90872327) has the molecular formula C64H69N3O11 and a molecular weight of 1056.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID90872327
Molecular FormulaC64H69N3O11
Molecular Weight1056.27 g/mol
Exact Mass1055.49
IUPAC Name2-[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
SMILESCCn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)OC)cc21.COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)n(CC(=O)O)c2c1
InChIInChI=1S/C22H23NO5.C22H25NO3.C20H21NO3/c1-27-22(26)15-7-8-17-18(11-15)23(12-19(24)25)21(16-9-10-28-13-16)20(17)14-5-3-2-4-6-14;1-3-23-19-13-16(22(24)25-2)9-10-18(19)20(15-7-5-4-6-8-15)21(23)17-11-12-26-14-17;1-23-20(22)14-7-8-16-17(11-14)21-19(15-9-10-24-12-15)18(16)13-5-3-2-4-6-13/h7-11,13-14H,2-6,12H2,1H3,(H,24,25);9-15H,3-8H2,1-2H3;7-13,21H,2-6H2,1H3
InChIKeyNHQOTVDYSQRRGK-UHFFFAOYSA-N
XLogP15.84
TPSA181.27 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001056.27
LogP ≤ 515.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carboxylic acid
CID 514258
1-(Carboxymethyl)-3-cyclohexyl-2-(3-furyl)indole-6-carboxylic acid
CID 514272
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-furan-3-yl-1H-indole-6-carboxylic acid
CID 6480931
3-cyclohexyl-2-(3-furyl)-1-[2-oxo-2-(4-pyrrolidin-1-yl-1-piperidyl)ethyl]indole-6-carboxylic Acid
CID 11375542
(E)-3-[4-[[2-[[3-cyclohexyl-2-(3-furyl)-1H-indole-6-carbonyl]amino]-2-methyl-propanoyl]amino]phenyl]prop-2-enoic acid
CID 10280418
3-Cyclohexyl-1-[2-[2-diethylaminoethyl(methyl)amino]-2-oxo-ethyl]-2-(3-furyl)indole-6-carboxylic acid
CID 9982580
3-Cyclohexyl-2-(3-furyl)-1-[2-[2-hydroxyethyl(methyl)amino]-2-oxo-ethyl]indole-6-carboxylic acid
CID 11743088
3-Cyclohexyl-1-[2-[2-dimethylaminoethyl(methyl)amino]-2-oxo-ethyl]-2-(3-furyl)indole-6-carboxylic acid
CID 46232371
3-Cyclohexyl-2-(3-furyl)-1-(2-oxo-2-pyrrolidin-1-yl-ethyl)indole-6-carboxylic acid
CID 46232429
3-Cyclohexyl-1-[2-(4-ethylpiperazin-1-yl)-2-oxo-ethyl]-2-(3-furyl)indole-6-carboxylic acid
CID 46232544
3-Cyclohexyl-2-(3-furyl)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxo-ethyl]indole-6-carboxylic acid
CID 46232546
3-Cyclohexyl-1-ethyl-2-(3-furyl)indole-6-carboxylic acid
CID 46232748

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)OC)cc21.COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)n(CC(=O)O)c2c1.
What is the InChIKey of 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?
The InChIKey is NHQOTVDYSQRRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5.C22H25NO3.C20H21NO3/c1-27-22(26)15-7-8-17-18(11-15)23(12-19(24)25)21(16-9-10-28-13-16)20(17)14-5-3-2-4-6-14;1-3-23-19-13-16(22(24)25-2)9-10-18(19)20(15-7-5-4-6-8-15)21(23)17-11-12-26-14-17;1-23-20(22)14-7-8-16-17(11-14)21-19(15-9-10-24-12-15)18(16)13-5-3-2-4-6-13/h7-11,13-14H,2-6,12H2,1H3,(H,24,25);9-15H,3-8H2,1-2H3;7-13,21H,2-6H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 1056.27 g/mol, XLogP of 15.84, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90872327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).