1-O-ethyl 4-O-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) butanedioate

C28H28N2O5 — CID 58309304

IUPAC1-O-ethyl 4-O-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) butanedioate
SMILESCCOC(=O)CCC(=O)Oc1ccc2ccc3c(c2c1)N=CC1(O3)N(C)c2ccccc2C1(C)C
InChIInChI=1S/C28H28N2O5/c1-5-33-24(31)14-15-25(32)34-19-12-10-18-11-13-23-26(20(18)16-19)29-17-28(35-23)27(2,3)21-8-6-7-9-22(21)30(28)4/h6-13,16-17H,5,14-15H2,1-4H3
InChIKeyNETVSBHMGPAVEO-UHFFFAOYSA-N
MW472.54 g/mol
LogP5.31
Rot. Bonds5

About 1-O-ethyl 4-O-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) butanedioate

1-O-ethyl 4-O-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) butanedioate (PubChem CID 58309304) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is 1-O-ethyl 4-O-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) butanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) butanedioate
PubChem CID58309304
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Name1-O-ethyl 4-O-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) butanedioate
SMILESCCOC(=O)CCC(=O)Oc1ccc2ccc3c(c2c1)N=CC1(O3)N(C)c2ccccc2C1(C)C
InChIInChI=1S/C28H28N2O5/c1-5-33-24(31)14-15-25(32)34-19-12-10-18-11-13-23-26(20(18)16-19)29-17-28(35-23)27(2,3)21-8-6-7-9-22(21)30(28)4/h6-13,16-17H,5,14-15H2,1-4H3
InChIKeyNETVSBHMGPAVEO-UHFFFAOYSA-N
XLogP5.31
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) butanedioate?
The IUPAC name of 1-O-ethyl 4-O-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) butanedioate (CID 58309304) is 1-O-ethyl 4-O-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) butanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) butanedioate?
The canonical SMILES for 1-O-ethyl 4-O-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) butanedioate is CCOC(=O)CCC(=O)Oc1ccc2ccc3c(c2c1)N=CC1(O3)N(C)c2ccccc2C1(C)C.
What is the InChIKey of 1-O-ethyl 4-O-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) butanedioate?
The InChIKey is NETVSBHMGPAVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5/c1-5-33-24(31)14-15-25(32)34-19-12-10-18-11-13-23-26(20(18)16-19)29-17-28(35-23)27(2,3)21-8-6-7-9-22(21)30(28)4/h6-13,16-17H,5,14-15H2,1-4H3.
What are the key properties of 1-O-ethyl 4-O-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) butanedioate?
1-O-ethyl 4-O-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) butanedioate has a molecular weight of 472.54 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) butanedioate is sourced from PubChem (CID 58309304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).