methyl 3-cyclohexyl-2-(2-hydroxy-3-prop-2-enylphenyl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-hydroxy-3-propylphenyl)-1H-indole-6-carboxylate

C50H56N2O6 — CID 68743339

IUPACmethyl 3-cyclohexyl-2-(2-hydroxy-3-prop-2-enylphenyl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-hydroxy-3-propylphenyl)-1H-indole-6-carboxylate
SMILESC=CCc1cccc(-c2[nH]c3cc(C(=O)OC)ccc3c2C2CCCCC2)c1O.CCCc1cccc(-c2[nH]c3cc(C(=O)OC)ccc3c2C2CCCCC2)c1O
InChIInChI=1S/C25H29NO3.C25H27NO3/c2*1-3-8-17-11-7-12-20(24(17)27)23-22(16-9-5-4-6-10-16)19-14-13-18(25(28)29-2)15-21(19)26-23/h7,11-16,26-27H,3-6,8-10H2,1-2H3;3,7,11-16,26-27H,1,4-6,8-10H2,2H3
InChIKeyPPMJZTNKHVYJJD-UHFFFAOYSA-N
MW781.01 g/mol
LogP12.43
Rot. Bonds10

About methyl 3-cyclohexyl-2-(2-hydroxy-3-prop-2-enylphenyl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-hydroxy-3-propylphenyl)-1H-indole-6-carboxylate

methyl 3-cyclohexyl-2-(2-hydroxy-3-prop-2-enylphenyl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-hydroxy-3-propylphenyl)-1H-indole-6-carboxylate (PubChem CID 68743339) has the molecular formula C50H56N2O6 and a molecular weight of 781.01 g/mol. Its IUPAC name is methyl 3-cyclohexyl-2-(2-hydroxy-3-prop-2-enylphenyl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-hydroxy-3-propylphenyl)-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyclohexyl-2-(2-hydroxy-3-prop-2-enylphenyl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-hydroxy-3-propylphenyl)-1H-indole-6-carboxylate
PubChem CID68743339
Molecular FormulaC50H56N2O6
Molecular Weight781.01 g/mol
Exact Mass780.41
IUPAC Namemethyl 3-cyclohexyl-2-(2-hydroxy-3-prop-2-enylphenyl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-hydroxy-3-propylphenyl)-1H-indole-6-carboxylate
SMILESC=CCc1cccc(-c2[nH]c3cc(C(=O)OC)ccc3c2C2CCCCC2)c1O.CCCc1cccc(-c2[nH]c3cc(C(=O)OC)ccc3c2C2CCCCC2)c1O
InChIInChI=1S/C25H29NO3.C25H27NO3/c2*1-3-8-17-11-7-12-20(24(17)27)23-22(16-9-5-4-6-10-16)19-14-13-18(25(28)29-2)15-21(19)26-23/h7,11-16,26-27H,3-6,8-10H2,1-2H3;3,7,11-16,26-27H,1,4-6,8-10H2,2H3
InChIKeyPPMJZTNKHVYJJD-UHFFFAOYSA-N
XLogP12.43
TPSA124.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.01
LogP ≤ 512.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclohexyl-2-(2-hydroxy-3-prop-2-enylphenyl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-hydroxy-3-propylphenyl)-1H-indole-6-carboxylate?
The IUPAC name of methyl 3-cyclohexyl-2-(2-hydroxy-3-prop-2-enylphenyl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-hydroxy-3-propylphenyl)-1H-indole-6-carboxylate (CID 68743339) is methyl 3-cyclohexyl-2-(2-hydroxy-3-prop-2-enylphenyl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-hydroxy-3-propylphenyl)-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 3-cyclohexyl-2-(2-hydroxy-3-prop-2-enylphenyl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-hydroxy-3-propylphenyl)-1H-indole-6-carboxylate?
The canonical SMILES for methyl 3-cyclohexyl-2-(2-hydroxy-3-prop-2-enylphenyl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-hydroxy-3-propylphenyl)-1H-indole-6-carboxylate is C=CCc1cccc(-c2[nH]c3cc(C(=O)OC)ccc3c2C2CCCCC2)c1O.CCCc1cccc(-c2[nH]c3cc(C(=O)OC)ccc3c2C2CCCCC2)c1O.
What is the InChIKey of methyl 3-cyclohexyl-2-(2-hydroxy-3-prop-2-enylphenyl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-hydroxy-3-propylphenyl)-1H-indole-6-carboxylate?
The InChIKey is PPMJZTNKHVYJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3.C25H27NO3/c2*1-3-8-17-11-7-12-20(24(17)27)23-22(16-9-5-4-6-10-16)19-14-13-18(25(28)29-2)15-21(19)26-23/h7,11-16,26-27H,3-6,8-10H2,1-2H3;3,7,11-16,26-27H,1,4-6,8-10H2,2H3.
What are the key properties of methyl 3-cyclohexyl-2-(2-hydroxy-3-prop-2-enylphenyl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-hydroxy-3-propylphenyl)-1H-indole-6-carboxylate?
methyl 3-cyclohexyl-2-(2-hydroxy-3-prop-2-enylphenyl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-hydroxy-3-propylphenyl)-1H-indole-6-carboxylate has a molecular weight of 781.01 g/mol, XLogP of 12.43, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclohexyl-2-(2-hydroxy-3-prop-2-enylphenyl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-hydroxy-3-propylphenyl)-1H-indole-6-carboxylate is sourced from PubChem (CID 68743339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).