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

C27H15N3O4 — CID 46910773

IUPAC5-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
SMILESO=C1C2=C(Nc3ccc4ccccc4c3C23C(=O)Nc2ccc([N+](=O)[O-])cc23)c2ccccc21
InChIInChI=1S/C27H15N3O4/c31-25-18-8-4-3-7-17(18)24-23(25)27(19-13-15(30(33)34)10-12-20(19)29-26(27)32)22-16-6-2-1-5-14(16)9-11-21(22)28-24/h1-13,28H,(H,29,32)
InChIKeyQCRMRAJHUYTARM-UHFFFAOYSA-N
MW445.43 g/mol
LogP5.02
Rot. Bonds1

About 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

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 (PubChem CID 46910773) has the molecular formula C27H15N3O4 and a molecular weight of 445.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID46910773
Molecular FormulaC27H15N3O4
Molecular Weight445.43 g/mol
Exact Mass445.11
IUPAC Name5-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
SMILESO=C1C2=C(Nc3ccc4ccccc4c3C23C(=O)Nc2ccc([N+](=O)[O-])cc23)c2ccccc21
InChIInChI=1S/C27H15N3O4/c31-25-18-8-4-3-7-17(18)24-23(25)27(19-13-15(30(33)34)10-12-20(19)29-26(27)32)22-16-6-2-1-5-14(16)9-11-21(22)28-24/h1-13,28H,(H,29,32)
InChIKeyQCRMRAJHUYTARM-UHFFFAOYSA-N
XLogP5.02
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.43
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5'-chloro-12-methylspiro[14-oxa-13,16-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaene-10,3'-1H-indole]-2',8-dione
CID 137279409
methyl 10'-amino-5-nitro-2,7'-dioxospiro[1H-indole-3,8'-phenaleno[1,2-b]pyran]-9'-carboxylate
CID 71654332
3,3-difluoro-5-nitro-1H-indol-2-one
CID 139059513
3,3-dimethyl-5-nitro-1H-indol-2-one;ethane
CID 143412729
3-hydroxy-5-nitro-3-(nitromethyl)-1H-indol-2-one
CID 72709585
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
3-nitro-5,12-dihydrobenzo[c][1,6]benzodiazocine-6,11-dione
CID 3128964
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
2-naphthalen-1-yl-5-nitroaniline
CID 141327222
5-chloro-3,3-bis(2-methyl-5-nitro-1H-indol-3-yl)-1H-indol-2-one
CID 70681024
5-nitro-3-propan-2-yl-3-propyl-1H-indol-2-one
CID 106702245
6-nitro-1-(6-nitronaphthalen-1-yl)naphthalene
CID 174928469

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1C2=C(Nc3ccc4ccccc4c3C23C(=O)Nc2ccc([N+](=O)[O-])cc23)c2ccccc21.
What is the InChIKey of 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?
The InChIKey is QCRMRAJHUYTARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15N3O4/c31-25-18-8-4-3-7-17(18)24-23(25)27(19-13-15(30(33)34)10-12-20(19)29-26(27)32)22-16-6-2-1-5-14(16)9-11-21(22)28-24/h1-13,28H,(H,29,32).
What are the key properties of 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?
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 has a molecular weight of 445.43 g/mol, XLogP of 5.02, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46910773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).