5',8-dimethoxy-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]

C21H22N2O5 — CID 15994039

IUPAC5',8-dimethoxy-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
SMILESCOc1ccc2c(c1)C(C)(C)C1(C=Cc3cc([N+](=O)[O-])cc(OC)c3O1)N2C
InChIInChI=1S/C21H22N2O5/c1-20(2)16-12-15(26-4)6-7-17(16)22(3)21(20)9-8-13-10-14(23(24)25)11-18(27-5)19(13)28-21/h6-12H,1-5H3
InChIKeyREIRBIWLLFIURB-UHFFFAOYSA-N
MW382.42 g/mol
LogP4.14
Rot. Bonds3

About 5',8-dimethoxy-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]

5',8-dimethoxy-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole] (PubChem CID 15994039) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 5',8-dimethoxy-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole].

Molecular Properties

Compound Name5',8-dimethoxy-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
PubChem CID15994039
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name5',8-dimethoxy-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
SMILESCOc1ccc2c(c1)C(C)(C)C1(C=Cc3cc([N+](=O)[O-])cc(OC)c3O1)N2C
InChIInChI=1S/C21H22N2O5/c1-20(2)16-12-15(26-4)6-7-17(16)22(3)21(20)9-8-13-10-14(23(24)25)11-18(27-5)19(13)28-21/h6-12H,1-5H3
InChIKeyREIRBIWLLFIURB-UHFFFAOYSA-N
XLogP4.14
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5',8-dimethoxy-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole] with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5',8-dimethoxy-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]?
The IUPAC name of 5',8-dimethoxy-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole] (CID 15994039) is 5',8-dimethoxy-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole].
What is the SMILES notation for 5',8-dimethoxy-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]?
The canonical SMILES for 5',8-dimethoxy-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole] is COc1ccc2c(c1)C(C)(C)C1(C=Cc3cc([N+](=O)[O-])cc(OC)c3O1)N2C.
What is the InChIKey of 5',8-dimethoxy-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]?
The InChIKey is REIRBIWLLFIURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-20(2)16-12-15(26-4)6-7-17(16)22(3)21(20)9-8-13-10-14(23(24)25)11-18(27-5)19(13)28-21/h6-12H,1-5H3.
What are the key properties of 5',8-dimethoxy-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]?
5',8-dimethoxy-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole] has a molecular weight of 382.42 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5',8-dimethoxy-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole] is sourced from PubChem (CID 15994039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).