3-(1,1-dimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]-3-yl)propane-1-sulfonic acid

C28H26N2O4S — CID 58852825

IUPAC3-(1,1-dimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]-3-yl)propane-1-sulfonic acid
SMILESCC1(C)c2c(ccc3ccccc23)N(CCCS(=O)(=O)O)C12C=Nc1c(ccc3ccccc13)O2
InChIInChI=1S/C28H26N2O4S/c1-27(2)25-21-10-5-3-8-19(21)12-14-23(25)30(16-7-17-35(31,32)33)28(27)18-29-26-22-11-6-4-9-20(22)13-15-24(26)34-28/h3-6,8-15,18H,7,16-17H2,1-2H3,(H,31,32,33)
InChIKeyGLCSPSCTUUEVBQ-UHFFFAOYSA-N
MW486.59 g/mol
LogP5.86
Rot. Bonds4

About 3-(1,1-dimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]-3-yl)propane-1-sulfonic acid

3-(1,1-dimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]-3-yl)propane-1-sulfonic acid (PubChem CID 58852825) has the molecular formula C28H26N2O4S and a molecular weight of 486.59 g/mol. Its IUPAC name is 3-(1,1-dimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]-3-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(1,1-dimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]-3-yl)propane-1-sulfonic acid
PubChem CID58852825
Molecular FormulaC28H26N2O4S
Molecular Weight486.59 g/mol
Exact Mass486.16
IUPAC Name3-(1,1-dimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]-3-yl)propane-1-sulfonic acid
SMILESCC1(C)c2c(ccc3ccccc23)N(CCCS(=O)(=O)O)C12C=Nc1c(ccc3ccccc13)O2
InChIInChI=1S/C28H26N2O4S/c1-27(2)25-21-10-5-3-8-19(21)12-14-23(25)30(16-7-17-35(31,32)33)28(27)18-29-26-22-11-6-4-9-20(22)13-15-24(26)34-28/h3-6,8-15,18H,7,16-17H2,1-2H3,(H,31,32,33)
InChIKeyGLCSPSCTUUEVBQ-UHFFFAOYSA-N
XLogP5.86
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.59
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]-3-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(1,1-dimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]-3-yl)propane-1-sulfonic acid (CID 58852825) is 3-(1,1-dimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]-3-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(1,1-dimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]-3-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(1,1-dimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]-3-yl)propane-1-sulfonic acid is CC1(C)c2c(ccc3ccccc23)N(CCCS(=O)(=O)O)C12C=Nc1c(ccc3ccccc13)O2.
What is the InChIKey of 3-(1,1-dimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]-3-yl)propane-1-sulfonic acid?
The InChIKey is GLCSPSCTUUEVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O4S/c1-27(2)25-21-10-5-3-8-19(21)12-14-23(25)30(16-7-17-35(31,32)33)28(27)18-29-26-22-11-6-4-9-20(22)13-15-24(26)34-28/h3-6,8-15,18H,7,16-17H2,1-2H3,(H,31,32,33).
What are the key properties of 3-(1,1-dimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]-3-yl)propane-1-sulfonic acid?
3-(1,1-dimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]-3-yl)propane-1-sulfonic acid has a molecular weight of 486.59 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]-3-yl)propane-1-sulfonic acid is sourced from PubChem (CID 58852825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).