5,5',7-trimethoxy-1',3',3'-trimethylspiro[1,4-benzoxazine-2,2'-indole]

C21H24N2O4 — CID 14670614

IUPAC5,5',7-trimethoxy-1',3',3'-trimethylspiro[1,4-benzoxazine-2,2'-indole]
SMILESCOc1cc(OC)c2c(c1)OC1(C=N2)N(C)c2ccc(OC)cc2C1(C)C
InChIInChI=1S/C21H24N2O4/c1-20(2)15-9-13(24-4)7-8-16(15)23(3)21(20)12-22-19-17(26-6)10-14(25-5)11-18(19)27-21/h7-12H,1-6H3
InChIKeyPPEMNBZQONHROL-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.93
Rot. Bonds3

About 5,5',7-trimethoxy-1',3',3'-trimethylspiro[1,4-benzoxazine-2,2'-indole]

5,5',7-trimethoxy-1',3',3'-trimethylspiro[1,4-benzoxazine-2,2'-indole] (PubChem CID 14670614) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 5,5',7-trimethoxy-1',3',3'-trimethylspiro[1,4-benzoxazine-2,2'-indole].

Molecular Properties

Compound Name5,5',7-trimethoxy-1',3',3'-trimethylspiro[1,4-benzoxazine-2,2'-indole]
PubChem CID14670614
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name5,5',7-trimethoxy-1',3',3'-trimethylspiro[1,4-benzoxazine-2,2'-indole]
SMILESCOc1cc(OC)c2c(c1)OC1(C=N2)N(C)c2ccc(OC)cc2C1(C)C
InChIInChI=1S/C21H24N2O4/c1-20(2)15-9-13(24-4)7-8-16(15)23(3)21(20)12-22-19-17(26-6)10-14(25-5)11-18(19)27-21/h7-12H,1-6H3
InChIKeyPPEMNBZQONHROL-UHFFFAOYSA-N
XLogP3.93
TPSA52.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5',7-trimethoxy-1',3',3'-trimethylspiro[1,4-benzoxazine-2,2'-indole]?
The IUPAC name of 5,5',7-trimethoxy-1',3',3'-trimethylspiro[1,4-benzoxazine-2,2'-indole] (CID 14670614) is 5,5',7-trimethoxy-1',3',3'-trimethylspiro[1,4-benzoxazine-2,2'-indole].
What is the SMILES notation for 5,5',7-trimethoxy-1',3',3'-trimethylspiro[1,4-benzoxazine-2,2'-indole]?
The canonical SMILES for 5,5',7-trimethoxy-1',3',3'-trimethylspiro[1,4-benzoxazine-2,2'-indole] is COc1cc(OC)c2c(c1)OC1(C=N2)N(C)c2ccc(OC)cc2C1(C)C.
What is the InChIKey of 5,5',7-trimethoxy-1',3',3'-trimethylspiro[1,4-benzoxazine-2,2'-indole]?
The InChIKey is PPEMNBZQONHROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-20(2)15-9-13(24-4)7-8-16(15)23(3)21(20)12-22-19-17(26-6)10-14(25-5)11-18(19)27-21/h7-12H,1-6H3.
What are the key properties of 5,5',7-trimethoxy-1',3',3'-trimethylspiro[1,4-benzoxazine-2,2'-indole]?
5,5',7-trimethoxy-1',3',3'-trimethylspiro[1,4-benzoxazine-2,2'-indole] has a molecular weight of 368.43 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5',7-trimethoxy-1',3',3'-trimethylspiro[1,4-benzoxazine-2,2'-indole] is sourced from PubChem (CID 14670614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).