1-(2-cyclohexylethyl)-3,3-dimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]

C28H31N3O — CID 139835024

IUPAC1-(2-cyclohexylethyl)-3,3-dimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]
SMILESCC1(C)c2ccccc2N(CCC2CCCCC2)C12C=Nc1c(ccc3ccncc13)O2
InChIInChI=1S/C28H31N3O/c1-27(2)23-10-6-7-11-24(23)31(17-15-20-8-4-3-5-9-20)28(27)19-30-26-22-18-29-16-14-21(22)12-13-25(26)32-28/h6-7,10-14,16,18-20H,3-5,8-9,15,17H2,1-2H3
InChIKeyYASKQCZXCYOEKR-UHFFFAOYSA-N
MW425.58 g/mol
LogP6.79
Rot. Bonds3

About 1-(2-cyclohexylethyl)-3,3-dimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]

1-(2-cyclohexylethyl)-3,3-dimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine] (PubChem CID 139835024) has the molecular formula C28H31N3O and a molecular weight of 425.58 g/mol. Its IUPAC name is 1-(2-cyclohexylethyl)-3,3-dimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine].

Molecular Properties

Compound Name1-(2-cyclohexylethyl)-3,3-dimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]
PubChem CID139835024
Molecular FormulaC28H31N3O
Molecular Weight425.58 g/mol
Exact Mass425.25
IUPAC Name1-(2-cyclohexylethyl)-3,3-dimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]
SMILESCC1(C)c2ccccc2N(CCC2CCCCC2)C12C=Nc1c(ccc3ccncc13)O2
InChIInChI=1S/C28H31N3O/c1-27(2)23-10-6-7-11-24(23)31(17-15-20-8-4-3-5-9-20)28(27)19-30-26-22-18-29-16-14-21(22)12-13-25(26)32-28/h6-7,10-14,16,18-20H,3-5,8-9,15,17H2,1-2H3
InChIKeyYASKQCZXCYOEKR-UHFFFAOYSA-N
XLogP6.79
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexylethyl)-3,3-dimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]?
The IUPAC name of 1-(2-cyclohexylethyl)-3,3-dimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine] (CID 139835024) is 1-(2-cyclohexylethyl)-3,3-dimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine].
What is the SMILES notation for 1-(2-cyclohexylethyl)-3,3-dimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]?
The canonical SMILES for 1-(2-cyclohexylethyl)-3,3-dimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine] is CC1(C)c2ccccc2N(CCC2CCCCC2)C12C=Nc1c(ccc3ccncc13)O2.
What is the InChIKey of 1-(2-cyclohexylethyl)-3,3-dimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]?
The InChIKey is YASKQCZXCYOEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O/c1-27(2)23-10-6-7-11-24(23)31(17-15-20-8-4-3-5-9-20)28(27)19-30-26-22-18-29-16-14-21(22)12-13-25(26)32-28/h6-7,10-14,16,18-20H,3-5,8-9,15,17H2,1-2H3.
What are the key properties of 1-(2-cyclohexylethyl)-3,3-dimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]?
1-(2-cyclohexylethyl)-3,3-dimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine] has a molecular weight of 425.58 g/mol, XLogP of 6.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylethyl)-3,3-dimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine] is sourced from PubChem (CID 139835024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).