5'-nitro-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-1H-indole]-2',10-dione

C21H13N5O5 — CID 136961453

IUPAC5'-nitro-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-1H-indole]-2',10-dione
SMILESO=C1OCC2=C1C1(C(=O)Nc3ccc([N+](=O)[O-])cc31)c1c(n[nH]c1-c1ccccc1)N2
InChIInChI=1S/C21H13N5O5/c27-19-15-14(9-31-19)22-18-16(17(24-25-18)10-4-2-1-3-5-10)21(15)12-8-11(26(29)30)6-7-13(12)23-20(21)28/h1-8H,9H2,(H,23,28)(H2,22,24,25)
InChIKeyRGMCERWDTLEBMB-UHFFFAOYSA-N
MW415.37 g/mol
LogP2.46
Rot. Bonds2

About 5'-nitro-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-1H-indole]-2',10-dione

5'-nitro-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-1H-indole]-2',10-dione (PubChem CID 136961453) has the molecular formula C21H13N5O5 and a molecular weight of 415.37 g/mol. Its IUPAC name is 5'-nitro-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-1H-indole]-2',10-dione.

Molecular Properties

Compound Name5'-nitro-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-1H-indole]-2',10-dione
PubChem CID136961453
Molecular FormulaC21H13N5O5
Molecular Weight415.37 g/mol
Exact Mass415.09
IUPAC Name5'-nitro-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-1H-indole]-2',10-dione
SMILESO=C1OCC2=C1C1(C(=O)Nc3ccc([N+](=O)[O-])cc31)c1c(n[nH]c1-c1ccccc1)N2
InChIInChI=1S/C21H13N5O5/c27-19-15-14(9-31-19)22-18-16(17(24-25-18)10-4-2-1-3-5-10)21(15)12-8-11(26(29)30)6-7-13(12)23-20(21)28/h1-8H,9H2,(H,23,28)(H2,22,24,25)
InChIKeyRGMCERWDTLEBMB-UHFFFAOYSA-N
XLogP2.46
TPSA139.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 52.46
H-Bond Donors ≤ 53
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'}

Analyze 5'-nitro-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-1H-indole]-2',10-dione with MolForge

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Related Compounds

1'-benzyl-5'-bromo-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-indole]-2',10-dione
CID 136961456
1'-benzyl-5'-methoxy-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-indole]-2',10-dione
CID 136961457
(3R)-6'-amino-3'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-2,7-dihydropyrazolo[3,4-b]pyridine]-5'-carbonitrile
CID 135952992
13-phenylspiro[17-oxa-14,15-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12,15-hexaene-11,3'-1H-indole]-2',8,9-trione
CID 122227207
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
8-(4-methoxy-3-nitrophenyl)-6-phenyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
CID 137228805
3,3-difluoro-5-nitro-1H-indol-2-one
CID 139059513
3,3-dimethyl-5-nitro-1H-indol-2-one;ethane
CID 143412729
1',1'-dimethyl-5-(3-nitrophenyl)spiro[1H-indole-3,4'-cyclohexane]-2-one
CID 22019375
5'-nitrospiro[1,3-dithiolane-2,3'-1H-indole]-2'-one
CID 2966150
4-(3-nitrophenyl)-3-phenylspiro[1,2,4-oxadiazole-5,3'-1H-indole]-2'-one
CID 10596290
(3S)-6'-methyl-5-nitro-4'-phenylspiro[1H-indole-3,8'-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-triene]-2,10',12'-trione
CID 136776900

Frequently Asked Questions

What is the IUPAC name of 5'-nitro-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-1H-indole]-2',10-dione?
The IUPAC name of 5'-nitro-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-1H-indole]-2',10-dione (CID 136961453) is 5'-nitro-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-1H-indole]-2',10-dione.
What is the SMILES notation for 5'-nitro-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-1H-indole]-2',10-dione?
The canonical SMILES for 5'-nitro-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-1H-indole]-2',10-dione is O=C1OCC2=C1C1(C(=O)Nc3ccc([N+](=O)[O-])cc31)c1c(n[nH]c1-c1ccccc1)N2.
What is the InChIKey of 5'-nitro-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-1H-indole]-2',10-dione?
The InChIKey is RGMCERWDTLEBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N5O5/c27-19-15-14(9-31-19)22-18-16(17(24-25-18)10-4-2-1-3-5-10)21(15)12-8-11(26(29)30)6-7-13(12)23-20(21)28/h1-8H,9H2,(H,23,28)(H2,22,24,25).
What are the key properties of 5'-nitro-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-1H-indole]-2',10-dione?
5'-nitro-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-1H-indole]-2',10-dione has a molecular weight of 415.37 g/mol, XLogP of 2.46, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-nitro-6-phenylspiro[11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-8,3'-1H-indole]-2',10-dione is sourced from PubChem (CID 136961453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).