1'-(2-amino-2-oxoethyl)-N-hydroxy-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine oxide

C21H23N3O5 — CID 88870640

IUPAC1'-(2-amino-2-oxoethyl)-N-hydroxy-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine oxide
SMILESCOc1cc([NH+]([O-])O)cc2c1OC1(C=C2)N(CC(N)=O)c2ccccc2C1(C)C
InChIInChI=1S/C21H23N3O5/c1-20(2)15-6-4-5-7-16(15)23(12-18(22)25)21(20)9-8-13-10-14(24(26)27)11-17(28-3)19(13)29-21/h4-11,24,26H,12H2,1-3H3,(H2,22,25)
InChIKeyNQJBJBMDAUANOR-UHFFFAOYSA-N
MW397.43 g/mol
LogP1.48
Rot. Bonds4

About 1'-(2-amino-2-oxoethyl)-N-hydroxy-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine oxide

1'-(2-amino-2-oxoethyl)-N-hydroxy-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine oxide (PubChem CID 88870640) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 1'-(2-amino-2-oxoethyl)-N-hydroxy-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine oxide.

Molecular Properties

Compound Name1'-(2-amino-2-oxoethyl)-N-hydroxy-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine oxide
PubChem CID88870640
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name1'-(2-amino-2-oxoethyl)-N-hydroxy-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine oxide
SMILESCOc1cc([NH+]([O-])O)cc2c1OC1(C=C2)N(CC(N)=O)c2ccccc2C1(C)C
InChIInChI=1S/C21H23N3O5/c1-20(2)15-6-4-5-7-16(15)23(12-18(22)25)21(20)9-8-13-10-14(24(26)27)11-17(28-3)19(13)29-21/h4-11,24,26H,12H2,1-3H3,(H2,22,25)
InChIKeyNQJBJBMDAUANOR-UHFFFAOYSA-N
XLogP1.48
TPSA112.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1'-(2-amino-2-oxoethyl)-N-hydroxy-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine oxide?
The IUPAC name of 1'-(2-amino-2-oxoethyl)-N-hydroxy-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine oxide (CID 88870640) is 1'-(2-amino-2-oxoethyl)-N-hydroxy-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine oxide.
What is the SMILES notation for 1'-(2-amino-2-oxoethyl)-N-hydroxy-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine oxide?
The canonical SMILES for 1'-(2-amino-2-oxoethyl)-N-hydroxy-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine oxide is COc1cc([NH+]([O-])O)cc2c1OC1(C=C2)N(CC(N)=O)c2ccccc2C1(C)C.
What is the InChIKey of 1'-(2-amino-2-oxoethyl)-N-hydroxy-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine oxide?
The InChIKey is NQJBJBMDAUANOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-20(2)15-6-4-5-7-16(15)23(12-18(22)25)21(20)9-8-13-10-14(24(26)27)11-17(28-3)19(13)29-21/h4-11,24,26H,12H2,1-3H3,(H2,22,25).
What are the key properties of 1'-(2-amino-2-oxoethyl)-N-hydroxy-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine oxide?
1'-(2-amino-2-oxoethyl)-N-hydroxy-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine oxide has a molecular weight of 397.43 g/mol, XLogP of 1.48, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2-amino-2-oxoethyl)-N-hydroxy-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine oxide is sourced from PubChem (CID 88870640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).