ethyl 2-(8'-methoxy-3,3-dimethyl-6'-nitrospiro[benzo[g]indole-2,2'-chromene]-1-yl)acetate

C27H26N2O6 — CID 58298835

IUPACethyl 2-(8'-methoxy-3,3-dimethyl-6'-nitrospiro[benzo[g]indole-2,2'-chromene]-1-yl)acetate
SMILESCCOC(=O)CN1c2c(ccc3ccccc23)C(C)(C)C12C=Cc1cc([N+](=O)[O-])cc(OC)c1O2
InChIInChI=1S/C27H26N2O6/c1-5-34-23(30)16-28-24-20-9-7-6-8-17(20)10-11-21(24)26(2,3)27(28)13-12-18-14-19(29(31)32)15-22(33-4)25(18)35-27/h6-15H,5,16H2,1-4H3
InChIKeyYYIWIZHCLYUHMU-UHFFFAOYSA-N
MW474.51 g/mol
LogP5.22
Rot. Bonds5

About ethyl 2-(8'-methoxy-3,3-dimethyl-6'-nitrospiro[benzo[g]indole-2,2'-chromene]-1-yl)acetate

ethyl 2-(8'-methoxy-3,3-dimethyl-6'-nitrospiro[benzo[g]indole-2,2'-chromene]-1-yl)acetate (PubChem CID 58298835) has the molecular formula C27H26N2O6 and a molecular weight of 474.51 g/mol. Its IUPAC name is ethyl 2-(8'-methoxy-3,3-dimethyl-6'-nitrospiro[benzo[g]indole-2,2'-chromene]-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(8'-methoxy-3,3-dimethyl-6'-nitrospiro[benzo[g]indole-2,2'-chromene]-1-yl)acetate
PubChem CID58298835
Molecular FormulaC27H26N2O6
Molecular Weight474.51 g/mol
Exact Mass474.18
IUPAC Nameethyl 2-(8'-methoxy-3,3-dimethyl-6'-nitrospiro[benzo[g]indole-2,2'-chromene]-1-yl)acetate
SMILESCCOC(=O)CN1c2c(ccc3ccccc23)C(C)(C)C12C=Cc1cc([N+](=O)[O-])cc(OC)c1O2
InChIInChI=1S/C27H26N2O6/c1-5-34-23(30)16-28-24-20-9-7-6-8-17(20)10-11-21(24)26(2,3)27(28)13-12-18-14-19(29(31)32)15-22(33-4)25(18)35-27/h6-15H,5,16H2,1-4H3
InChIKeyYYIWIZHCLYUHMU-UHFFFAOYSA-N
XLogP5.22
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.51
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)acetate
CID 58298819
1'-(3-iodopropyl)-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 46209963
8-methoxy-3',3'-dimethyl-6-nitro-1'-(3-phenylprop-2-enyl)spiro[chromene-2,2'-indole]
CID 72537120
methyl 4-[(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]benzoate
CID 59184974
8-methoxy-3',3'-dimethyl-6-nitro-1'-propan-2-ylspiro[chromene-2,2'-indole]
CID 14694039
3',3'-diethyl-8-methoxy-1'-methyl-6-nitrospiro[chromene-2,2'-indole]
CID 19083785
4-O-[4-[2-[4-[4-[2-(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethoxy]-4-oxobutanoyl]oxyphenyl]propan-2-yl]phenyl] 1-O-[2-(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl] butanedioate
CID 88954358
1'-[(2,4-difluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 59184961
ethyl 5-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)pentanoate
CID 12039340
1'-(2-amino-2-oxoethyl)-N-hydroxy-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine oxide
CID 88870640
[1'-[[4-[(8-ethyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl]methanol
CID 59476923
8'-methoxy-1,1,3-trimethyl-6'-nitrospiro[[1]benzothiolo[2,3-e]indole-2,2'-chromene]
CID 3527583

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(8'-methoxy-3,3-dimethyl-6'-nitrospiro[benzo[g]indole-2,2'-chromene]-1-yl)acetate?
The IUPAC name of ethyl 2-(8'-methoxy-3,3-dimethyl-6'-nitrospiro[benzo[g]indole-2,2'-chromene]-1-yl)acetate (CID 58298835) is ethyl 2-(8'-methoxy-3,3-dimethyl-6'-nitrospiro[benzo[g]indole-2,2'-chromene]-1-yl)acetate.
What is the SMILES notation for ethyl 2-(8'-methoxy-3,3-dimethyl-6'-nitrospiro[benzo[g]indole-2,2'-chromene]-1-yl)acetate?
The canonical SMILES for ethyl 2-(8'-methoxy-3,3-dimethyl-6'-nitrospiro[benzo[g]indole-2,2'-chromene]-1-yl)acetate is CCOC(=O)CN1c2c(ccc3ccccc23)C(C)(C)C12C=Cc1cc([N+](=O)[O-])cc(OC)c1O2.
What is the InChIKey of ethyl 2-(8'-methoxy-3,3-dimethyl-6'-nitrospiro[benzo[g]indole-2,2'-chromene]-1-yl)acetate?
The InChIKey is YYIWIZHCLYUHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O6/c1-5-34-23(30)16-28-24-20-9-7-6-8-17(20)10-11-21(24)26(2,3)27(28)13-12-18-14-19(29(31)32)15-22(33-4)25(18)35-27/h6-15H,5,16H2,1-4H3.
What are the key properties of ethyl 2-(8'-methoxy-3,3-dimethyl-6'-nitrospiro[benzo[g]indole-2,2'-chromene]-1-yl)acetate?
ethyl 2-(8'-methoxy-3,3-dimethyl-6'-nitrospiro[benzo[g]indole-2,2'-chromene]-1-yl)acetate has a molecular weight of 474.51 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(8'-methoxy-3,3-dimethyl-6'-nitrospiro[benzo[g]indole-2,2'-chromene]-1-yl)acetate is sourced from PubChem (CID 58298835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).