5'-[(Z)-but-1-enyl]-1,3,3,6'-tetramethylspiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine]

C26H27N3O — CID 166883447

IUPAC5'-[(Z)-but-1-enyl]-1,3,3,6'-tetramethylspiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine]
SMILESCC/C=C\c1c2c(c3cccnc3c1C)OC1(C=N2)N(C)c2ccccc2C1(C)C
InChIInChI=1S/C26H27N3O/c1-6-7-11-18-17(2)22-19(12-10-15-27-22)24-23(18)28-16-26(30-24)25(3,4)20-13-8-9-14-21(20)29(26)5/h7-16H,6H2,1-5H3/b11-7-
InChIKeyAEQVRZHQOVZCAB-XFFZJAGNSA-N
MW397.52 g/mol
LogP6.19
Rot. Bonds2

About 5'-[(Z)-but-1-enyl]-1,3,3,6'-tetramethylspiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine]

5'-[(Z)-but-1-enyl]-1,3,3,6'-tetramethylspiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine] (PubChem CID 166883447) has the molecular formula C26H27N3O and a molecular weight of 397.52 g/mol. Its IUPAC name is 5'-[(Z)-but-1-enyl]-1,3,3,6'-tetramethylspiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine].

Molecular Properties

Compound Name5'-[(Z)-but-1-enyl]-1,3,3,6'-tetramethylspiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine]
PubChem CID166883447
Molecular FormulaC26H27N3O
Molecular Weight397.52 g/mol
Exact Mass397.22
IUPAC Name5'-[(Z)-but-1-enyl]-1,3,3,6'-tetramethylspiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine]
SMILESCC/C=C\c1c2c(c3cccnc3c1C)OC1(C=N2)N(C)c2ccccc2C1(C)C
InChIInChI=1S/C26H27N3O/c1-6-7-11-18-17(2)22-19(12-10-15-27-22)24-23(18)28-16-26(30-24)25(3,4)20-13-8-9-14-21(20)29(26)5/h7-16H,6H2,1-5H3/b11-7-
InChIKeyAEQVRZHQOVZCAB-XFFZJAGNSA-N
XLogP6.19
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5'-[(Z)-but-1-enyl]-1,3,3,6'-tetramethylspiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine]?
The IUPAC name of 5'-[(Z)-but-1-enyl]-1,3,3,6'-tetramethylspiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine] (CID 166883447) is 5'-[(Z)-but-1-enyl]-1,3,3,6'-tetramethylspiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine].
What is the SMILES notation for 5'-[(Z)-but-1-enyl]-1,3,3,6'-tetramethylspiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine]?
The canonical SMILES for 5'-[(Z)-but-1-enyl]-1,3,3,6'-tetramethylspiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine] is CC/C=C\c1c2c(c3cccnc3c1C)OC1(C=N2)N(C)c2ccccc2C1(C)C.
What is the InChIKey of 5'-[(Z)-but-1-enyl]-1,3,3,6'-tetramethylspiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine]?
The InChIKey is AEQVRZHQOVZCAB-XFFZJAGNSA-N. The full InChI is InChI=1S/C26H27N3O/c1-6-7-11-18-17(2)22-19(12-10-15-27-22)24-23(18)28-16-26(30-24)25(3,4)20-13-8-9-14-21(20)29(26)5/h7-16H,6H2,1-5H3/b11-7-.
What are the key properties of 5'-[(Z)-but-1-enyl]-1,3,3,6'-tetramethylspiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine]?
5'-[(Z)-but-1-enyl]-1,3,3,6'-tetramethylspiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine] has a molecular weight of 397.52 g/mol, XLogP of 6.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-[(Z)-but-1-enyl]-1,3,3,6'-tetramethylspiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine] is sourced from PubChem (CID 166883447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).