8-methoxy-3',3'-dimethyl-6-nitro-1'-[(4-nitrophenyl)methyl]spiro[chromene-2,2'-indole]

C26H23N3O6 — CID 59184966

IUPAC8-methoxy-3',3'-dimethyl-6-nitro-1'-[(4-nitrophenyl)methyl]spiro[chromene-2,2'-indole]
SMILESCOc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2C1(C)C
InChIInChI=1S/C26H23N3O6/c1-25(2)21-6-4-5-7-22(21)27(16-17-8-10-19(11-9-17)28(30)31)26(25)13-12-18-14-20(29(32)33)15-23(34-3)24(18)35-26/h4-15H,16H2,1-3H3
InChIKeyPECNDKKOGKTIOU-UHFFFAOYSA-N
MW473.49 g/mol
LogP5.61
Rot. Bonds5

About 8-methoxy-3',3'-dimethyl-6-nitro-1'-[(4-nitrophenyl)methyl]spiro[chromene-2,2'-indole]

8-methoxy-3',3'-dimethyl-6-nitro-1'-[(4-nitrophenyl)methyl]spiro[chromene-2,2'-indole] (PubChem CID 59184966) has the molecular formula C26H23N3O6 and a molecular weight of 473.49 g/mol. Its IUPAC name is 8-methoxy-3',3'-dimethyl-6-nitro-1'-[(4-nitrophenyl)methyl]spiro[chromene-2,2'-indole].

Molecular Properties

Compound Name8-methoxy-3',3'-dimethyl-6-nitro-1'-[(4-nitrophenyl)methyl]spiro[chromene-2,2'-indole]
PubChem CID59184966
Molecular FormulaC26H23N3O6
Molecular Weight473.49 g/mol
Exact Mass473.16
IUPAC Name8-methoxy-3',3'-dimethyl-6-nitro-1'-[(4-nitrophenyl)methyl]spiro[chromene-2,2'-indole]
SMILESCOc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2C1(C)C
InChIInChI=1S/C26H23N3O6/c1-25(2)21-6-4-5-7-22(21)27(16-17-8-10-19(11-9-17)28(30)31)26(25)13-12-18-14-20(29(32)33)15-23(34-3)24(18)35-26/h4-15H,16H2,1-3H3
InChIKeyPECNDKKOGKTIOU-UHFFFAOYSA-N
XLogP5.61
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.49
LogP ≤ 55.61
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3',3'-dimethyl-6-nitro-1'-[(4-nitrophenyl)methyl]spiro[chromene-2,2'-indole]?
The IUPAC name of 8-methoxy-3',3'-dimethyl-6-nitro-1'-[(4-nitrophenyl)methyl]spiro[chromene-2,2'-indole] (CID 59184966) is 8-methoxy-3',3'-dimethyl-6-nitro-1'-[(4-nitrophenyl)methyl]spiro[chromene-2,2'-indole].
What is the SMILES notation for 8-methoxy-3',3'-dimethyl-6-nitro-1'-[(4-nitrophenyl)methyl]spiro[chromene-2,2'-indole]?
The canonical SMILES for 8-methoxy-3',3'-dimethyl-6-nitro-1'-[(4-nitrophenyl)methyl]spiro[chromene-2,2'-indole] is COc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2C1(C)C.
What is the InChIKey of 8-methoxy-3',3'-dimethyl-6-nitro-1'-[(4-nitrophenyl)methyl]spiro[chromene-2,2'-indole]?
The InChIKey is PECNDKKOGKTIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O6/c1-25(2)21-6-4-5-7-22(21)27(16-17-8-10-19(11-9-17)28(30)31)26(25)13-12-18-14-20(29(32)33)15-23(34-3)24(18)35-26/h4-15H,16H2,1-3H3.
What are the key properties of 8-methoxy-3',3'-dimethyl-6-nitro-1'-[(4-nitrophenyl)methyl]spiro[chromene-2,2'-indole]?
8-methoxy-3',3'-dimethyl-6-nitro-1'-[(4-nitrophenyl)methyl]spiro[chromene-2,2'-indole] has a molecular weight of 473.49 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3',3'-dimethyl-6-nitro-1'-[(4-nitrophenyl)methyl]spiro[chromene-2,2'-indole] is sourced from PubChem (CID 59184966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).