8'-nitrospiro[1H-indole-3,9'-2,6-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),7,12,14,16-pentaene]-2,11'-dione

C22H16N4O4 — CID 139238134

IUPAC8'-nitrospiro[1H-indole-3,9'-2,6-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),7,12,14,16-pentaene]-2,11'-dione
SMILESO=C1C2=C(c3ccccc31)N1CCCNC1=C([N+](=O)[O-])C21C(=O)Nc2ccccc21
InChIInChI=1S/C22H16N4O4/c27-18-13-7-2-1-6-12(13)17-16(18)22(14-8-3-4-9-15(14)24-21(22)28)19(26(29)30)20-23-10-5-11-25(17)20/h1-4,6-9,23H,5,10-11H2,(H,24,28)
InChIKeyJAIWDDHNYMBPTD-UHFFFAOYSA-N
MW400.39 g/mol
LogP2.24
Rot. Bonds1

About 8'-nitrospiro[1H-indole-3,9'-2,6-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),7,12,14,16-pentaene]-2,11'-dione

8'-nitrospiro[1H-indole-3,9'-2,6-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),7,12,14,16-pentaene]-2,11'-dione (PubChem CID 139238134) has the molecular formula C22H16N4O4 and a molecular weight of 400.39 g/mol. Its IUPAC name is 8'-nitrospiro[1H-indole-3,9'-2,6-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),7,12,14,16-pentaene]-2,11'-dione.

Molecular Properties

Compound Name8'-nitrospiro[1H-indole-3,9'-2,6-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),7,12,14,16-pentaene]-2,11'-dione
PubChem CID139238134
Molecular FormulaC22H16N4O4
Molecular Weight400.39 g/mol
Exact Mass400.12
IUPAC Name8'-nitrospiro[1H-indole-3,9'-2,6-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),7,12,14,16-pentaene]-2,11'-dione
SMILESO=C1C2=C(c3ccccc31)N1CCCNC1=C([N+](=O)[O-])C21C(=O)Nc2ccccc21
InChIInChI=1S/C22H16N4O4/c27-18-13-7-2-1-6-12(13)17-16(18)22(14-8-3-4-9-15(14)24-21(22)28)19(26(29)30)20-23-10-5-11-25(17)20/h1-4,6-9,23H,5,10-11H2,(H,24,28)
InChIKeyJAIWDDHNYMBPTD-UHFFFAOYSA-N
XLogP2.24
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8'-nitrospiro[1H-indole-3,9'-2,6-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),7,12,14,16-pentaene]-2,11'-dione with MolForge

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Related Compounds

5-fluoro-7'-(4-methylbenzoyl)spiro[1H-indole-3,8'-2,5-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),6,11,13,15-pentaene]-2,10'-dione
CID 71814591
2'-(4-methoxyphenyl)spiro[1H-indole-3,12'-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene]-2,10',14'-trione
CID 101495320
5'-amino-5-methyl-8'-nitro-2-oxospiro[1H-indole-3,7'-2,3-dihydro-1H-imidazo[1,2-a]pyridine]-6'-carbonitrile
CID 127025337
12-(4-chlorobenzoyl)spiro[1,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,12-pentaene-11,3'-1H-indole]-2',9-dione
CID 71814770
16-nitro-17-(4-nitrophenyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione
CID 132850693
5-nitrospiro[1H-indole-3,12'-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4,6,8,14,16,18,20-nonaene]-2,10'-dione
CID 46910773
6'-amino-5-bromo-3',3'-dimethyl-9'-nitro-2-oxospiro[1H-indole-3,8'-2,4-dihydro-1H-pyrido[1,2-a]pyrimidine]-7'-carbonitrile
CID 102257396
2-methylspiro[1H-benzo[f]isoindole-3,3'-1H-indole]-2',4,9-trione
CID 57391423
16-benzoyl-17-(4-nitrophenyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione
CID 71544658
(3R)-3-nitro-3-phenyl-1H-indol-2-one
CID 164681238
(1S,3R,3aS,6aS)-5-(4-nitrophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 26904378
(3R)-2'-amino-2,5'-dioxo-1'-phenylspiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile
CID 7305118

Frequently Asked Questions

What is the IUPAC name of 8'-nitrospiro[1H-indole-3,9'-2,6-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),7,12,14,16-pentaene]-2,11'-dione?
The IUPAC name of 8'-nitrospiro[1H-indole-3,9'-2,6-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),7,12,14,16-pentaene]-2,11'-dione (CID 139238134) is 8'-nitrospiro[1H-indole-3,9'-2,6-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),7,12,14,16-pentaene]-2,11'-dione.
What is the SMILES notation for 8'-nitrospiro[1H-indole-3,9'-2,6-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),7,12,14,16-pentaene]-2,11'-dione?
The canonical SMILES for 8'-nitrospiro[1H-indole-3,9'-2,6-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),7,12,14,16-pentaene]-2,11'-dione is O=C1C2=C(c3ccccc31)N1CCCNC1=C([N+](=O)[O-])C21C(=O)Nc2ccccc21.
What is the InChIKey of 8'-nitrospiro[1H-indole-3,9'-2,6-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),7,12,14,16-pentaene]-2,11'-dione?
The InChIKey is JAIWDDHNYMBPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O4/c27-18-13-7-2-1-6-12(13)17-16(18)22(14-8-3-4-9-15(14)24-21(22)28)19(26(29)30)20-23-10-5-11-25(17)20/h1-4,6-9,23H,5,10-11H2,(H,24,28).
What are the key properties of 8'-nitrospiro[1H-indole-3,9'-2,6-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),7,12,14,16-pentaene]-2,11'-dione?
8'-nitrospiro[1H-indole-3,9'-2,6-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),7,12,14,16-pentaene]-2,11'-dione has a molecular weight of 400.39 g/mol, XLogP of 2.24, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8'-nitrospiro[1H-indole-3,9'-2,6-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),7,12,14,16-pentaene]-2,11'-dione is sourced from PubChem (CID 139238134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).