cyclohexylcyclohexane;1,6-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridine;1,6-dimethylindole;1-ethyl-3-methylbenzene

C40H57N3 — CID 123314963

IUPACcyclohexylcyclohexane;1,6-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridine;1,6-dimethylindole;1-ethyl-3-methylbenzene
SMILESC1CCC(C2CCCCC2)CC1.CCc1cccc(C)c1.Cc1ccc2c(n1)N(C)CC2.Cc1ccc2ccn(C)c2c1
InChIInChI=1S/C12H22.C10H11N.C9H12N2.C9H12/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-8-3-4-9-5-6-11(2)10(9)7-8;1-7-3-4-8-5-6-11(2)9(8)10-7;1-3-9-6-4-5-8(2)7-9/h11-12H,1-10H2;3-7H,1-2H3;3-4H,5-6H2,1-2H3;4-7H,3H2,1-2H3
InChIKeyBXFWUHVSPDSLII-UHFFFAOYSA-N
MW579.92 g/mol
LogP10.57
Rot. Bonds2

About cyclohexylcyclohexane;1,6-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridine;1,6-dimethylindole;1-ethyl-3-methylbenzene

cyclohexylcyclohexane;1,6-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridine;1,6-dimethylindole;1-ethyl-3-methylbenzene (PubChem CID 123314963) has the molecular formula C40H57N3 and a molecular weight of 579.92 g/mol. Its IUPAC name is cyclohexylcyclohexane;1,6-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridine;1,6-dimethylindole;1-ethyl-3-methylbenzene.

Molecular Properties

Compound Namecyclohexylcyclohexane;1,6-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridine;1,6-dimethylindole;1-ethyl-3-methylbenzene
PubChem CID123314963
Molecular FormulaC40H57N3
Molecular Weight579.92 g/mol
Exact Mass579.46
IUPAC Namecyclohexylcyclohexane;1,6-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridine;1,6-dimethylindole;1-ethyl-3-methylbenzene
SMILESC1CCC(C2CCCCC2)CC1.CCc1cccc(C)c1.Cc1ccc2c(n1)N(C)CC2.Cc1ccc2ccn(C)c2c1
InChIInChI=1S/C12H22.C10H11N.C9H12N2.C9H12/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-8-3-4-9-5-6-11(2)10(9)7-8;1-7-3-4-8-5-6-11(2)9(8)10-7;1-3-9-6-4-5-8(2)7-9/h11-12H,1-10H2;3-7H,1-2H3;3-4H,5-6H2,1-2H3;4-7H,3H2,1-2H3
InChIKeyBXFWUHVSPDSLII-UHFFFAOYSA-N
XLogP10.57
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.92
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclohexylcyclohexane;1,6-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridine;1,6-dimethylindole;1-ethyl-3-methylbenzene?
The IUPAC name of cyclohexylcyclohexane;1,6-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridine;1,6-dimethylindole;1-ethyl-3-methylbenzene (CID 123314963) is cyclohexylcyclohexane;1,6-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridine;1,6-dimethylindole;1-ethyl-3-methylbenzene.
What is the SMILES notation for cyclohexylcyclohexane;1,6-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridine;1,6-dimethylindole;1-ethyl-3-methylbenzene?
The canonical SMILES for cyclohexylcyclohexane;1,6-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridine;1,6-dimethylindole;1-ethyl-3-methylbenzene is C1CCC(C2CCCCC2)CC1.CCc1cccc(C)c1.Cc1ccc2c(n1)N(C)CC2.Cc1ccc2ccn(C)c2c1.
What is the InChIKey of cyclohexylcyclohexane;1,6-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridine;1,6-dimethylindole;1-ethyl-3-methylbenzene?
The InChIKey is BXFWUHVSPDSLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22.C10H11N.C9H12N2.C9H12/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-8-3-4-9-5-6-11(2)10(9)7-8;1-7-3-4-8-5-6-11(2)9(8)10-7;1-3-9-6-4-5-8(2)7-9/h11-12H,1-10H2;3-7H,1-2H3;3-4H,5-6H2,1-2H3;4-7H,3H2,1-2H3.
What are the key properties of cyclohexylcyclohexane;1,6-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridine;1,6-dimethylindole;1-ethyl-3-methylbenzene?
cyclohexylcyclohexane;1,6-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridine;1,6-dimethylindole;1-ethyl-3-methylbenzene has a molecular weight of 579.92 g/mol, XLogP of 10.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylcyclohexane;1,6-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridine;1,6-dimethylindole;1-ethyl-3-methylbenzene is sourced from PubChem (CID 123314963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).