7'-chloro-5,7-dimethoxy-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]

C21H21ClN2O5 — CID 19083872

IUPAC7'-chloro-5,7-dimethoxy-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
SMILESCOc1cc2c(c(OC)c1[N+](=O)[O-])C=CC1(O2)N(C)c2c(Cl)cccc2C1(C)C
InChIInChI=1S/C21H21ClN2O5/c1-20(2)13-7-6-8-14(22)17(13)23(3)21(20)10-9-12-15(29-21)11-16(27-4)18(24(25)26)19(12)28-5/h6-11H,1-5H3
InChIKeyYIQDTZYGLUJOLK-UHFFFAOYSA-N
MW416.86 g/mol
LogP4.79
Rot. Bonds3

About 7'-chloro-5,7-dimethoxy-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]

7'-chloro-5,7-dimethoxy-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole] (PubChem CID 19083872) has the molecular formula C21H21ClN2O5 and a molecular weight of 416.86 g/mol. Its IUPAC name is 7'-chloro-5,7-dimethoxy-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole].

Molecular Properties

Compound Name7'-chloro-5,7-dimethoxy-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
PubChem CID19083872
Molecular FormulaC21H21ClN2O5
Molecular Weight416.86 g/mol
Exact Mass416.11
IUPAC Name7'-chloro-5,7-dimethoxy-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
SMILESCOc1cc2c(c(OC)c1[N+](=O)[O-])C=CC1(O2)N(C)c2c(Cl)cccc2C1(C)C
InChIInChI=1S/C21H21ClN2O5/c1-20(2)13-7-6-8-14(22)17(13)23(3)21(20)10-9-12-15(29-21)11-16(27-4)18(24(25)26)19(12)28-5/h6-11H,1-5H3
InChIKeyYIQDTZYGLUJOLK-UHFFFAOYSA-N
XLogP4.79
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 7'-chloro-5,7-dimethoxy-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]?
The IUPAC name of 7'-chloro-5,7-dimethoxy-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole] (CID 19083872) is 7'-chloro-5,7-dimethoxy-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole].
What is the SMILES notation for 7'-chloro-5,7-dimethoxy-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]?
The canonical SMILES for 7'-chloro-5,7-dimethoxy-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole] is COc1cc2c(c(OC)c1[N+](=O)[O-])C=CC1(O2)N(C)c2c(Cl)cccc2C1(C)C.
What is the InChIKey of 7'-chloro-5,7-dimethoxy-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]?
The InChIKey is YIQDTZYGLUJOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O5/c1-20(2)13-7-6-8-14(22)17(13)23(3)21(20)10-9-12-15(29-21)11-16(27-4)18(24(25)26)19(12)28-5/h6-11H,1-5H3.
What are the key properties of 7'-chloro-5,7-dimethoxy-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]?
7'-chloro-5,7-dimethoxy-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole] has a molecular weight of 416.86 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-chloro-5,7-dimethoxy-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole] is sourced from PubChem (CID 19083872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).