8-methoxy-1',3',3'-trimethyl-6-nitro-7'-phenylspiro[chromene-2,2'-indole]

C26H24N2O4 — CID 19084024

IUPAC8-methoxy-1',3',3'-trimethyl-6-nitro-7'-phenylspiro[chromene-2,2'-indole]
SMILESCOc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(C)c2c(-c3ccccc3)cccc2C1(C)C
InChIInChI=1S/C26H24N2O4/c1-25(2)21-12-8-11-20(17-9-6-5-7-10-17)23(21)27(3)26(25)14-13-18-15-19(28(29)30)16-22(31-4)24(18)32-26/h5-16H,1-4H3
InChIKeyGPBOIYPNFLUPLZ-UHFFFAOYSA-N
MW428.49 g/mol
LogP5.80
Rot. Bonds3

About 8-methoxy-1',3',3'-trimethyl-6-nitro-7'-phenylspiro[chromene-2,2'-indole]

8-methoxy-1',3',3'-trimethyl-6-nitro-7'-phenylspiro[chromene-2,2'-indole] (PubChem CID 19084024) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is 8-methoxy-1',3',3'-trimethyl-6-nitro-7'-phenylspiro[chromene-2,2'-indole].

Molecular Properties

Compound Name8-methoxy-1',3',3'-trimethyl-6-nitro-7'-phenylspiro[chromene-2,2'-indole]
PubChem CID19084024
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Name8-methoxy-1',3',3'-trimethyl-6-nitro-7'-phenylspiro[chromene-2,2'-indole]
SMILESCOc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(C)c2c(-c3ccccc3)cccc2C1(C)C
InChIInChI=1S/C26H24N2O4/c1-25(2)21-12-8-11-20(17-9-6-5-7-10-17)23(21)27(3)26(25)14-13-18-15-19(28(29)30)16-22(31-4)24(18)32-26/h5-16H,1-4H3
InChIKeyGPBOIYPNFLUPLZ-UHFFFAOYSA-N
XLogP5.80
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 55.80
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-1',3',3'-trimethyl-6-nitro-7'-phenylspiro[chromene-2,2'-indole]?
The IUPAC name of 8-methoxy-1',3',3'-trimethyl-6-nitro-7'-phenylspiro[chromene-2,2'-indole] (CID 19084024) is 8-methoxy-1',3',3'-trimethyl-6-nitro-7'-phenylspiro[chromene-2,2'-indole].
What is the SMILES notation for 8-methoxy-1',3',3'-trimethyl-6-nitro-7'-phenylspiro[chromene-2,2'-indole]?
The canonical SMILES for 8-methoxy-1',3',3'-trimethyl-6-nitro-7'-phenylspiro[chromene-2,2'-indole] is COc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(C)c2c(-c3ccccc3)cccc2C1(C)C.
What is the InChIKey of 8-methoxy-1',3',3'-trimethyl-6-nitro-7'-phenylspiro[chromene-2,2'-indole]?
The InChIKey is GPBOIYPNFLUPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-25(2)21-12-8-11-20(17-9-6-5-7-10-17)23(21)27(3)26(25)14-13-18-15-19(28(29)30)16-22(31-4)24(18)32-26/h5-16H,1-4H3.
What are the key properties of 8-methoxy-1',3',3'-trimethyl-6-nitro-7'-phenylspiro[chromene-2,2'-indole]?
8-methoxy-1',3',3'-trimethyl-6-nitro-7'-phenylspiro[chromene-2,2'-indole] has a molecular weight of 428.49 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-1',3',3'-trimethyl-6-nitro-7'-phenylspiro[chromene-2,2'-indole] is sourced from PubChem (CID 19084024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).