methyl 10'-amino-5-nitro-2,7'-dioxospiro[1H-indole-3,8'-phenaleno[1,2-b]pyran]-9'-carboxylate

C25H15N3O7 — CID 71654332

IUPACmethyl 10'-amino-5-nitro-2,7'-dioxospiro[1H-indole-3,8'-phenaleno[1,2-b]pyran]-9'-carboxylate
SMILESCOC(=O)C1=C(N)OC2=C(C(=O)c3cccc4cccc2c34)C12C(=O)Nc1ccc([N+](=O)[O-])cc12
InChIInChI=1S/C25H15N3O7/c1-34-23(30)19-22(26)35-21-14-7-3-5-11-4-2-6-13(17(11)14)20(29)18(21)25(19)15-10-12(28(32)33)8-9-16(15)27-24(25)31/h2-10H,26H2,1H3,(H,27,31)
InChIKeyCOEZLWREILYFJJ-UHFFFAOYSA-N
MW469.41 g/mol
LogP2.92
Rot. Bonds2

About methyl 10'-amino-5-nitro-2,7'-dioxospiro[1H-indole-3,8'-phenaleno[1,2-b]pyran]-9'-carboxylate

methyl 10'-amino-5-nitro-2,7'-dioxospiro[1H-indole-3,8'-phenaleno[1,2-b]pyran]-9'-carboxylate (PubChem CID 71654332) has the molecular formula C25H15N3O7 and a molecular weight of 469.41 g/mol. Its IUPAC name is methyl 10'-amino-5-nitro-2,7'-dioxospiro[1H-indole-3,8'-phenaleno[1,2-b]pyran]-9'-carboxylate.

Molecular Properties

Compound Namemethyl 10'-amino-5-nitro-2,7'-dioxospiro[1H-indole-3,8'-phenaleno[1,2-b]pyran]-9'-carboxylate
PubChem CID71654332
Molecular FormulaC25H15N3O7
Molecular Weight469.41 g/mol
Exact Mass469.09
IUPAC Namemethyl 10'-amino-5-nitro-2,7'-dioxospiro[1H-indole-3,8'-phenaleno[1,2-b]pyran]-9'-carboxylate
SMILESCOC(=O)C1=C(N)OC2=C(C(=O)c3cccc4cccc2c34)C12C(=O)Nc1ccc([N+](=O)[O-])cc12
InChIInChI=1S/C25H15N3O7/c1-34-23(30)19-22(26)35-21-14-7-3-5-11-4-2-6-13(17(11)14)20(29)18(21)25(19)15-10-12(28(32)33)8-9-16(15)27-24(25)31/h2-10H,26H2,1H3,(H,27,31)
InChIKeyCOEZLWREILYFJJ-UHFFFAOYSA-N
XLogP2.92
TPSA150.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 10'-amino-5-nitro-2,7'-dioxospiro[1H-indole-3,8'-phenaleno[1,2-b]pyran]-9'-carboxylate with MolForge

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Related Compounds

ethyl 10'-amino-1-methyl-5-nitro-2,7'-dioxospiro[indole-3,8'-phenaleno[1,2-b]pyran]-9'-carboxylate
CID 139213995
ethyl (3S)-6'-amino-5'-cyano-2'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 7124924
ethyl 6'-amino-2'-cyano-5'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 23768769
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
methyl 2'-amino-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-chromene]-3'-carboxylate
CID 2859937
methyl 6'-amino-3'-methyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carboxylate
CID 3520149
methyl (3R)-2'-amino-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-chromene]-3'-carboxylate
CID 7228280
dimethyl 6'-amino-5-methoxy-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-3',5'-dicarboxylate
CID 122385392
methyl 5'-bromo-2-methyl-2',5-dioxospiro[1H-indeno[1,2-b]pyridine-4,3'-1H-indole]-3-carboxylate
CID 56589977
methyl (3R)-6'-amino-5'-cyano-2',5-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 684935
methyl (3R)-2'-amino-7',7'-dimethyl-2,6'-dioxospiro[1H-indole-3,4'-5,8-dihydrochromene]-3'-carboxylate
CID 7218255
ethyl 2-[(3R)-6'-amino-5'-cyano-5-nitro-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-3'-yl]acetate
CID 40983763

Frequently Asked Questions

What is the IUPAC name of methyl 10'-amino-5-nitro-2,7'-dioxospiro[1H-indole-3,8'-phenaleno[1,2-b]pyran]-9'-carboxylate?
The IUPAC name of methyl 10'-amino-5-nitro-2,7'-dioxospiro[1H-indole-3,8'-phenaleno[1,2-b]pyran]-9'-carboxylate (CID 71654332) is methyl 10'-amino-5-nitro-2,7'-dioxospiro[1H-indole-3,8'-phenaleno[1,2-b]pyran]-9'-carboxylate.
What is the SMILES notation for methyl 10'-amino-5-nitro-2,7'-dioxospiro[1H-indole-3,8'-phenaleno[1,2-b]pyran]-9'-carboxylate?
The canonical SMILES for methyl 10'-amino-5-nitro-2,7'-dioxospiro[1H-indole-3,8'-phenaleno[1,2-b]pyran]-9'-carboxylate is COC(=O)C1=C(N)OC2=C(C(=O)c3cccc4cccc2c34)C12C(=O)Nc1ccc([N+](=O)[O-])cc12.
What is the InChIKey of methyl 10'-amino-5-nitro-2,7'-dioxospiro[1H-indole-3,8'-phenaleno[1,2-b]pyran]-9'-carboxylate?
The InChIKey is COEZLWREILYFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15N3O7/c1-34-23(30)19-22(26)35-21-14-7-3-5-11-4-2-6-13(17(11)14)20(29)18(21)25(19)15-10-12(28(32)33)8-9-16(15)27-24(25)31/h2-10H,26H2,1H3,(H,27,31).
What are the key properties of methyl 10'-amino-5-nitro-2,7'-dioxospiro[1H-indole-3,8'-phenaleno[1,2-b]pyran]-9'-carboxylate?
methyl 10'-amino-5-nitro-2,7'-dioxospiro[1H-indole-3,8'-phenaleno[1,2-b]pyran]-9'-carboxylate has a molecular weight of 469.41 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10'-amino-5-nitro-2,7'-dioxospiro[1H-indole-3,8'-phenaleno[1,2-b]pyran]-9'-carboxylate is sourced from PubChem (CID 71654332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).