2-[3,3-dimethyl-2-[2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]ethanesulfonate;3-[3,3-dimethyl-2-[2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]propanoate;2-[(2R)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole]-1'-yl]ethanesulfonate;3-[(2R)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole]-1'-yl]propanoate

C82H80N8O22S2-4 — CID 159748108

About 2-[3,3-dimethyl-2-[2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]ethanesulfonate;3-[3,3-dimethyl-2-[2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]propanoate;2-[(2R)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole]-1'-yl]ethanesulfonate;3-[(2R)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole]-1'-yl]propanoate

2-[3,3-dimethyl-2-[2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]ethanesulfonate;3-[3,3-dimethyl-2-[2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]propanoate;2-[(2R)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole]-1'-yl]ethanesulfonate;3-[(2R)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole]-1'-yl]propanoate (PubChem CID 159748108) has the molecular formula C82H80N8O22S2-4 and a molecular weight of 1593.71 g/mol. Its IUPAC name is 2-[3,3-dimethyl-2-[2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]ethanesulfonate;3-[3,3-dimethyl-2-[2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]propanoate;2-[(2R)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole]-1'-yl]ethanesulfonate;3-[(2R)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole]-1'-yl]propanoate.

Molecular Properties

• Compound Name: 2-[3,3-dimethyl-2-[2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]ethanesulfonate;3-[3,3-dimethyl-2-[2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]propanoate;2-[(2R)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole]-1'-yl]ethanesulfonate;3-[(2R)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole]-1'-yl]propanoate
• PubChem CID: 159748108
• Molecular Formula: C82H80N8O22S2-4
• Molecular Weight: 1593.71 g/mol
• Exact Mass: 1592.49
• IUPAC Name: 2-[3,3-dimethyl-2-[2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]ethanesulfonate;3-[3,3-dimethyl-2-[2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]propanoate;2-[(2R)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole]-1'-yl]ethanesulfonate;3-[(2R)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole]-1'-yl]propanoate
• SMILES: CC1(C)C(=CC=C2C=C([N+](=O)[O-])C=CC2=O)N(CCC(=O)[O-])c2ccccc21.CC1(C)C(=CC=C2C=C([N+](=O)[O-])C=CC2=O)N(CCS(=O)(=O)[O-])c2ccccc21.CC1(C)c2ccccc2N(CCC(=O)[O-])[C@@]12C=CC1=C(CCC([N+](=O)[O-])=C1)O2.CC1(C)c2ccccc2N(CCS(=O)(=O)[O-])[C@@]12C=CC1=C(CCC([N+](=O)[O-])=C1)O2
• InChI: InChI=1S/C21H22N2O5.C21H20N2O5.C20H22N2O6S.C20H20N2O6S/c1-20(2)16-5-3-4-6-17(16)22(12-10-19(24)25)21(20)11-9-14-13-15(23(26)27)7-8-18(14)28-21;1-21(2)16-5-3-4-6-17(16)22(12-11-20(25)26)19(21)10-7-14-13-15(23(27)28)8-9-18(14)24;1-19(2)16-5-3-4-6-17(16)21(11-12-29(25,26)27)20(19)10-9-14-13-15(22(23)24)7-8-18(14)28-20;1-20(2)16-5-3-4-6-17(16)21(11-12-29(26,27)28)19(20)10-7-14-13-15(22(24)25)8-9-18(14)23/h3-6,9,11,13H,7-8,10,12H2,1-2H3,(H,24,25);3-10,13H,11-12H2,1-2H3,(H,25,26);3-6,9-10,13H,7-8,11-12H2,1-2H3,(H,25,26,27);3-10,13H,11-12H2,1-2H3,(H,26,27,28)/p-4/t21-;;20-;/m1.1./s1
• InChIKey: NDHPVROPHFDYJK-QRDZCPPWSA-J
• XLogP: 9.71
• TPSA: 432.78 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1593.71
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-dimethyl-2-[2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]ethanesulfonate;3-[3,3-dimethyl-2-[2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]propanoate;2-[(2R)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole]-1'-yl]ethanesulfonate;3-[(2R)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole]-1'-yl]propanoate?

The IUPAC name of 2-[3,3-dimethyl-2-[2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]ethanesulfonate;3-[3,3-dimethyl-2-[2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]propanoate;2-[(2R)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole]-1'-yl]ethanesulfonate;3-[(2R)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole]-1'-yl]propanoate (CID 159748108) is 2-[3,3-dimethyl-2-[2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]ethanesulfonate;3-[3,3-dimethyl-2-[2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]propanoate;2-[(2R)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole]-1'-yl]ethanesulfonate;3-[(2R)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole]-1'-yl]propanoate.

What is the SMILES notation for 2-[3,3-dimethyl-2-[2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]ethanesulfonate;3-[3,3-dimethyl-2-[2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]propanoate;2-[(2R)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole]-1'-yl]ethanesulfonate;3-[(2R)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole]-1'-yl]propanoate?

The canonical SMILES for 2-[3,3-dimethyl-2-[2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]ethanesulfonate;3-[3,3-dimethyl-2-[2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]propanoate;2-[(2R)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole]-1'-yl]ethanesulfonate;3-[(2R)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole]-1'-yl]propanoate is CC1(C)C(=CC=C2C=C([N+](=O)[O-])C=CC2=O)N(CCC(=O)[O-])c2ccccc21.CC1(C)C(=CC=C2C=C([N+](=O)[O-])C=CC2=O)N(CCS(=O)(=O)[O-])c2ccccc21.CC1(C)c2ccccc2N(CCC(=O)[O-])[C@@]12C=CC1=C(CCC([N+](=O)[O-])=C1)O2.CC1(C)c2ccccc2N(CCS(=O)(=O)[O-])[C@@]12C=CC1=C(CCC([N+](=O)[O-])=C1)O2.

What is the InChIKey of 2-[3,3-dimethyl-2-[2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]ethanesulfonate;3-[3,3-dimethyl-2-[2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]propanoate;2-[(2R)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole]-1'-yl]ethanesulfonate;3-[(2R)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole]-1'-yl]propanoate?

The InChIKey is NDHPVROPHFDYJK-QRDZCPPWSA-J. The full InChI is InChI=1S/C21H22N2O5.C21H20N2O5.C20H22N2O6S.C20H20N2O6S/c1-20(2)16-5-3-4-6-17(16)22(12-10-19(24)25)21(20)11-9-14-13-15(23(26)27)7-8-18(14)28-21;1-21(2)16-5-3-4-6-17(16)22(12-11-20(25)26)19(21)10-7-14-13-15(23(27)28)8-9-18(14)24;1-19(2)16-5-3-4-6-17(16)21(11-12-29(25,26)27)20(19)10-9-14-13-15(22(23)24)7-8-18(14)28-20;1-20(2)16-5-3-4-6-17(16)21(11-12-29(26,27)28)19(20)10-7-14-13-15(22(24)25)8-9-18(14)23/h3-6,9,11,13H,7-8,10,12H2,1-2H3,(H,24,25);3-10,13H,11-12H2,1-2H3,(H,25,26);3-6,9-10,13H,7-8,11-12H2,1-2H3,(H,25,26,27);3-10,13H,11-12H2,1-2H3,(H,26,27,28)/p-4/t21-;;20-;/m1.1./s1.

What are the key properties of 2-[3,3-dimethyl-2-[2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]ethanesulfonate;3-[3,3-dimethyl-2-[2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]propanoate;2-[(2R)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole]-1'-yl]ethanesulfonate;3-[(2R)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole]-1'-yl]propanoate?

2-[3,3-dimethyl-2-[2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]ethanesulfonate;3-[3,3-dimethyl-2-[2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]propanoate;2-[(2R)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole]-1'-yl]ethanesulfonate;3-[(2R)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole]-1'-yl]propanoate has a molecular weight of 1593.71 g/mol, XLogP of 9.71, 18 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,3-dimethyl-2-[2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]ethanesulfonate;3-[3,3-dimethyl-2-[2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]propanoate;2-[(2R)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole]-1'-yl]ethanesulfonate;3-[(2R)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole]-1'-yl]propanoate is sourced from PubChem (CID 159748108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).