methyl 3-cyclohexyl-2-methyl-1-tributylstannylindole-6-carboxylate

C29H47NO2Sn — CID 66969307

IUPACmethyl 3-cyclohexyl-2-methyl-1-tributylstannylindole-6-carboxylate
SMILESCCCC[Sn](CCCC)(CCCC)n1c(C)c(C2CCCCC2)c2ccc(C(=O)OC)cc21
InChIInChI=1S/C17H21NO2.3C4H9.Sn/c1-11-16(12-6-4-3-5-7-12)14-9-8-13(17(19)20-2)10-15(14)18-11;3*1-3-4-2;/h8-10,12H,3-7H2,1-2H3,(H,18,19);3*1,3-4H2,2H3;/q;;;;+1/p-1
InChIKeyRFEVFAKLQSTMQU-UHFFFAOYSA-M
MW560.41 g/mol
LogP8.98
Rot. Bonds12

About methyl 3-cyclohexyl-2-methyl-1-tributylstannylindole-6-carboxylate

methyl 3-cyclohexyl-2-methyl-1-tributylstannylindole-6-carboxylate (PubChem CID 66969307) has the molecular formula C29H47NO2Sn and a molecular weight of 560.41 g/mol. Its IUPAC name is methyl 3-cyclohexyl-2-methyl-1-tributylstannylindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyclohexyl-2-methyl-1-tributylstannylindole-6-carboxylate
PubChem CID66969307
Molecular FormulaC29H47NO2Sn
Molecular Weight560.41 g/mol
Exact Mass561.26
IUPAC Namemethyl 3-cyclohexyl-2-methyl-1-tributylstannylindole-6-carboxylate
SMILESCCCC[Sn](CCCC)(CCCC)n1c(C)c(C2CCCCC2)c2ccc(C(=O)OC)cc21
InChIInChI=1S/C17H21NO2.3C4H9.Sn/c1-11-16(12-6-4-3-5-7-12)14-9-8-13(17(19)20-2)10-15(14)18-11;3*1-3-4-2;/h8-10,12H,3-7H2,1-2H3,(H,18,19);3*1,3-4H2,2H3;/q;;;;+1/p-1
InChIKeyRFEVFAKLQSTMQU-UHFFFAOYSA-M
XLogP8.98
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.41
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclohexyl-2-methyl-1-tributylstannylindole-6-carboxylate?
The IUPAC name of methyl 3-cyclohexyl-2-methyl-1-tributylstannylindole-6-carboxylate (CID 66969307) is methyl 3-cyclohexyl-2-methyl-1-tributylstannylindole-6-carboxylate.
What is the SMILES notation for methyl 3-cyclohexyl-2-methyl-1-tributylstannylindole-6-carboxylate?
The canonical SMILES for methyl 3-cyclohexyl-2-methyl-1-tributylstannylindole-6-carboxylate is CCCC[Sn](CCCC)(CCCC)n1c(C)c(C2CCCCC2)c2ccc(C(=O)OC)cc21.
What is the InChIKey of methyl 3-cyclohexyl-2-methyl-1-tributylstannylindole-6-carboxylate?
The InChIKey is RFEVFAKLQSTMQU-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H21NO2.3C4H9.Sn/c1-11-16(12-6-4-3-5-7-12)14-9-8-13(17(19)20-2)10-15(14)18-11;3*1-3-4-2;/h8-10,12H,3-7H2,1-2H3,(H,18,19);3*1,3-4H2,2H3;/q;;;;+1/p-1.
What are the key properties of methyl 3-cyclohexyl-2-methyl-1-tributylstannylindole-6-carboxylate?
methyl 3-cyclohexyl-2-methyl-1-tributylstannylindole-6-carboxylate has a molecular weight of 560.41 g/mol, XLogP of 8.98, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclohexyl-2-methyl-1-tributylstannylindole-6-carboxylate is sourced from PubChem (CID 66969307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).