methyl 3-cyclohexyl-2-(2-ethenylphenyl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-ethenylphenyl)-1-prop-2-ynylindole-6-carboxylate

C51H52N2O4 — CID 87605196

IUPACmethyl 3-cyclohexyl-2-(2-ethenylphenyl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-ethenylphenyl)-1-prop-2-ynylindole-6-carboxylate
SMILESC#CCn1c(-c2ccccc2C=C)c(C2CCCCC2)c2ccc(C(=O)OC)cc21.C=Cc1ccccc1-c1[nH]c2cc(C(=O)OC)ccc2c1C1CCCCC1
InChIInChI=1S/C27H27NO2.C24H25NO2/c1-4-17-28-24-18-21(27(29)30-3)15-16-23(24)25(20-12-7-6-8-13-20)26(28)22-14-10-9-11-19(22)5-2;1-3-16-9-7-8-12-19(16)23-22(17-10-5-4-6-11-17)20-14-13-18(24(26)27-2)15-21(20)25-23/h1,5,9-11,14-16,18,20H,2,6-8,12-13,17H2,3H3;3,7-9,12-15,17,25H,1,4-6,10-11H2,2H3
InChIKeyYJSJAMUBXTUTHC-UHFFFAOYSA-N
MW756.99 g/mol
LogP12.73
Rot. Bonds9

About methyl 3-cyclohexyl-2-(2-ethenylphenyl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-ethenylphenyl)-1-prop-2-ynylindole-6-carboxylate

methyl 3-cyclohexyl-2-(2-ethenylphenyl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-ethenylphenyl)-1-prop-2-ynylindole-6-carboxylate (PubChem CID 87605196) has the molecular formula C51H52N2O4 and a molecular weight of 756.99 g/mol. Its IUPAC name is methyl 3-cyclohexyl-2-(2-ethenylphenyl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-ethenylphenyl)-1-prop-2-ynylindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyclohexyl-2-(2-ethenylphenyl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-ethenylphenyl)-1-prop-2-ynylindole-6-carboxylate
PubChem CID87605196
Molecular FormulaC51H52N2O4
Molecular Weight756.99 g/mol
Exact Mass756.39
IUPAC Namemethyl 3-cyclohexyl-2-(2-ethenylphenyl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-ethenylphenyl)-1-prop-2-ynylindole-6-carboxylate
SMILESC#CCn1c(-c2ccccc2C=C)c(C2CCCCC2)c2ccc(C(=O)OC)cc21.C=Cc1ccccc1-c1[nH]c2cc(C(=O)OC)ccc2c1C1CCCCC1
InChIInChI=1S/C27H27NO2.C24H25NO2/c1-4-17-28-24-18-21(27(29)30-3)15-16-23(24)25(20-12-7-6-8-13-20)26(28)22-14-10-9-11-19(22)5-2;1-3-16-9-7-8-12-19(16)23-22(17-10-5-4-6-11-17)20-14-13-18(24(26)27-2)15-21(20)25-23/h1,5,9-11,14-16,18,20H,2,6-8,12-13,17H2,3H3;3,7-9,12-15,17,25H,1,4-6,10-11H2,2H3
InChIKeyYJSJAMUBXTUTHC-UHFFFAOYSA-N
XLogP12.73
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.99
LogP ≤ 512.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclohexyl-2-(2-ethenylphenyl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-ethenylphenyl)-1-prop-2-ynylindole-6-carboxylate?
The IUPAC name of methyl 3-cyclohexyl-2-(2-ethenylphenyl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-ethenylphenyl)-1-prop-2-ynylindole-6-carboxylate (CID 87605196) is methyl 3-cyclohexyl-2-(2-ethenylphenyl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-ethenylphenyl)-1-prop-2-ynylindole-6-carboxylate.
What is the SMILES notation for methyl 3-cyclohexyl-2-(2-ethenylphenyl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-ethenylphenyl)-1-prop-2-ynylindole-6-carboxylate?
The canonical SMILES for methyl 3-cyclohexyl-2-(2-ethenylphenyl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-ethenylphenyl)-1-prop-2-ynylindole-6-carboxylate is C#CCn1c(-c2ccccc2C=C)c(C2CCCCC2)c2ccc(C(=O)OC)cc21.C=Cc1ccccc1-c1[nH]c2cc(C(=O)OC)ccc2c1C1CCCCC1.
What is the InChIKey of methyl 3-cyclohexyl-2-(2-ethenylphenyl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-ethenylphenyl)-1-prop-2-ynylindole-6-carboxylate?
The InChIKey is YJSJAMUBXTUTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO2.C24H25NO2/c1-4-17-28-24-18-21(27(29)30-3)15-16-23(24)25(20-12-7-6-8-13-20)26(28)22-14-10-9-11-19(22)5-2;1-3-16-9-7-8-12-19(16)23-22(17-10-5-4-6-11-17)20-14-13-18(24(26)27-2)15-21(20)25-23/h1,5,9-11,14-16,18,20H,2,6-8,12-13,17H2,3H3;3,7-9,12-15,17,25H,1,4-6,10-11H2,2H3.
What are the key properties of methyl 3-cyclohexyl-2-(2-ethenylphenyl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-ethenylphenyl)-1-prop-2-ynylindole-6-carboxylate?
methyl 3-cyclohexyl-2-(2-ethenylphenyl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-ethenylphenyl)-1-prop-2-ynylindole-6-carboxylate has a molecular weight of 756.99 g/mol, XLogP of 12.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclohexyl-2-(2-ethenylphenyl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-ethenylphenyl)-1-prop-2-ynylindole-6-carboxylate is sourced from PubChem (CID 87605196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).