13'-methyl-5-nitrospiro[1H-indole-3,11'-8,15-dioxa-14,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaene]-2,9'-dione

C21H12N4O6 — CID 137279413

IUPAC13'-methyl-5-nitrospiro[1H-indole-3,11'-8,15-dioxa-14,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaene]-2,9'-dione
SMILESCc1noc2c1C1(C(=O)Nc3ccc([N+](=O)[O-])cc31)c1c(c3ccccc3oc1=O)N2
InChIInChI=1S/C21H12N4O6/c1-9-15-18(31-24-9)23-17-11-4-2-3-5-14(11)30-19(26)16(17)21(15)12-8-10(25(28)29)6-7-13(12)22-20(21)27/h2-8,23H,1H3,(H,22,27)
InChIKeyKBELTUDDLBPPJJ-UHFFFAOYSA-N
MW416.35 g/mol
LogP3.34
Rot. Bonds1

About 13'-methyl-5-nitrospiro[1H-indole-3,11'-8,15-dioxa-14,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaene]-2,9'-dione

13'-methyl-5-nitrospiro[1H-indole-3,11'-8,15-dioxa-14,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaene]-2,9'-dione (PubChem CID 137279413) has the molecular formula C21H12N4O6 and a molecular weight of 416.35 g/mol. Its IUPAC name is 13'-methyl-5-nitrospiro[1H-indole-3,11'-8,15-dioxa-14,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaene]-2,9'-dione.

Molecular Properties

Compound Name13'-methyl-5-nitrospiro[1H-indole-3,11'-8,15-dioxa-14,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaene]-2,9'-dione
PubChem CID137279413
Molecular FormulaC21H12N4O6
Molecular Weight416.35 g/mol
Exact Mass416.08
IUPAC Name13'-methyl-5-nitrospiro[1H-indole-3,11'-8,15-dioxa-14,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaene]-2,9'-dione
SMILESCc1noc2c1C1(C(=O)Nc3ccc([N+](=O)[O-])cc31)c1c(c3ccccc3oc1=O)N2
InChIInChI=1S/C21H12N4O6/c1-9-15-18(31-24-9)23-17-11-4-2-3-5-14(11)30-19(26)16(17)21(15)12-8-10(25(28)29)6-7-13(12)22-20(21)27/h2-8,23H,1H3,(H,22,27)
InChIKeyKBELTUDDLBPPJJ-UHFFFAOYSA-N
XLogP3.34
TPSA140.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-methylspiro[1H-indole-3,13'-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene]-2,11',15'-trione
CID 122374997
5-bromo-6'-methylspiro[1H-indole-3,8'-4-oxa-2,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-triene]-2,10',12'-trione
CID 136880064
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
3,3-dimethyl-5-nitro-1H-indol-2-one;ethane
CID 143412729
(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
5-chloro-3,3-bis(2-methyl-5-nitro-1H-indol-3-yl)-1H-indol-2-one
CID 70681024
3,3-difluoro-5-nitro-1H-indol-2-one
CID 139059513
(3S)-3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3-hydroxy-5-nitro-1H-indol-2-one
CID 7428045
3-hydroxy-5-nitro-3-(nitromethyl)-1H-indol-2-one
CID 72709585
(3R)-6'-amino-3'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-2,7-dihydropyrazolo[3,4-b]pyridine]-5'-carbonitrile
CID 135952992
(3S,3'R,4'S,5'R)-3'-(3-methyl-4-nitro-1,2-oxazol-5-yl)-5-nitro-4'-phenyl-5'-(trifluoromethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 164626245
4-methyl-3-(2-methylphenyl)-6-nitrochromen-2-one
CID 177149503

Frequently Asked Questions

What is the IUPAC name of 13'-methyl-5-nitrospiro[1H-indole-3,11'-8,15-dioxa-14,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaene]-2,9'-dione?
The IUPAC name of 13'-methyl-5-nitrospiro[1H-indole-3,11'-8,15-dioxa-14,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaene]-2,9'-dione (CID 137279413) is 13'-methyl-5-nitrospiro[1H-indole-3,11'-8,15-dioxa-14,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaene]-2,9'-dione.
What is the SMILES notation for 13'-methyl-5-nitrospiro[1H-indole-3,11'-8,15-dioxa-14,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaene]-2,9'-dione?
The canonical SMILES for 13'-methyl-5-nitrospiro[1H-indole-3,11'-8,15-dioxa-14,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaene]-2,9'-dione is Cc1noc2c1C1(C(=O)Nc3ccc([N+](=O)[O-])cc31)c1c(c3ccccc3oc1=O)N2.
What is the InChIKey of 13'-methyl-5-nitrospiro[1H-indole-3,11'-8,15-dioxa-14,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaene]-2,9'-dione?
The InChIKey is KBELTUDDLBPPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N4O6/c1-9-15-18(31-24-9)23-17-11-4-2-3-5-14(11)30-19(26)16(17)21(15)12-8-10(25(28)29)6-7-13(12)22-20(21)27/h2-8,23H,1H3,(H,22,27).
What are the key properties of 13'-methyl-5-nitrospiro[1H-indole-3,11'-8,15-dioxa-14,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaene]-2,9'-dione?
13'-methyl-5-nitrospiro[1H-indole-3,11'-8,15-dioxa-14,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaene]-2,9'-dione has a molecular weight of 416.35 g/mol, XLogP of 3.34, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13'-methyl-5-nitrospiro[1H-indole-3,11'-8,15-dioxa-14,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaene]-2,9'-dione is sourced from PubChem (CID 137279413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).