(6-cyano-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5'-yl) 2-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]acetate

C33H41N3O4Si2 — CID 58912254

IUPAC(6-cyano-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5'-yl) 2-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]acetate
SMILESCCCC[Si](C)(C)O[Si](C)(C)CC(=O)Oc1ccc2c(c1)C(C)(C)C1(C=Nc3c(cc(C#N)c4ccccc34)O1)N2C
InChIInChI=1S/C33H41N3O4Si2/c1-9-10-17-41(5,6)40-42(7,8)21-30(37)38-24-15-16-28-27(19-24)32(2,3)33(36(28)4)22-35-31-26-14-12-11-13-25(26)23(20-34)18-29(31)39-33/h11-16,18-19,22H,9-10,17,21H2,1-8H3
InChIKeyPQJWHSZAZRZPKM-UHFFFAOYSA-N
MW599.88 g/mol
LogP8.06
Rot. Bonds8

About (6-cyano-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5'-yl) 2-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]acetate

(6-cyano-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5'-yl) 2-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]acetate (PubChem CID 58912254) has the molecular formula C33H41N3O4Si2 and a molecular weight of 599.88 g/mol. Its IUPAC name is (6-cyano-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5'-yl) 2-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]acetate.

Molecular Properties

Compound Name(6-cyano-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5'-yl) 2-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]acetate
PubChem CID58912254
Molecular FormulaC33H41N3O4Si2
Molecular Weight599.88 g/mol
Exact Mass599.26
IUPAC Name(6-cyano-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5'-yl) 2-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]acetate
SMILESCCCC[Si](C)(C)O[Si](C)(C)CC(=O)Oc1ccc2c(c1)C(C)(C)C1(C=Nc3c(cc(C#N)c4ccccc34)O1)N2C
InChIInChI=1S/C33H41N3O4Si2/c1-9-10-17-41(5,6)40-42(7,8)21-30(37)38-24-15-16-28-27(19-24)32(2,3)33(36(28)4)22-35-31-26-14-12-11-13-25(26)23(20-34)18-29(31)39-33/h11-16,18-19,22H,9-10,17,21H2,1-8H3
InChIKeyPQJWHSZAZRZPKM-UHFFFAOYSA-N
XLogP8.06
TPSA84.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.88
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-cyano-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5'-yl) 2-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]acetate?
The IUPAC name of (6-cyano-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5'-yl) 2-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]acetate (CID 58912254) is (6-cyano-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5'-yl) 2-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]acetate.
What is the SMILES notation for (6-cyano-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5'-yl) 2-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]acetate?
The canonical SMILES for (6-cyano-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5'-yl) 2-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]acetate is CCCC[Si](C)(C)O[Si](C)(C)CC(=O)Oc1ccc2c(c1)C(C)(C)C1(C=Nc3c(cc(C#N)c4ccccc34)O1)N2C.
What is the InChIKey of (6-cyano-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5'-yl) 2-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]acetate?
The InChIKey is PQJWHSZAZRZPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O4Si2/c1-9-10-17-41(5,6)40-42(7,8)21-30(37)38-24-15-16-28-27(19-24)32(2,3)33(36(28)4)22-35-31-26-14-12-11-13-25(26)23(20-34)18-29(31)39-33/h11-16,18-19,22H,9-10,17,21H2,1-8H3.
What are the key properties of (6-cyano-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5'-yl) 2-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]acetate?
(6-cyano-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5'-yl) 2-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]acetate has a molecular weight of 599.88 g/mol, XLogP of 8.06, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-cyano-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5'-yl) 2-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]acetate is sourced from PubChem (CID 58912254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).