3',3'-diethyl-8-methoxy-1'-methyl-6-nitrospiro[chromene-2,2'-indole]

C22H24N2O4 — CID 19083785

IUPAC3',3'-diethyl-8-methoxy-1'-methyl-6-nitrospiro[chromene-2,2'-indole]
SMILESCCC1(CC)c2ccccc2N(C)C12C=Cc1cc([N+](=O)[O-])cc(OC)c1O2
InChIInChI=1S/C22H24N2O4/c1-5-21(6-2)17-9-7-8-10-18(17)23(3)22(21)12-11-15-13-16(24(25)26)14-19(27-4)20(15)28-22/h7-14H,5-6H2,1-4H3
InChIKeyGLNWXTQIKCPPJM-UHFFFAOYSA-N
MW380.44 g/mol
LogP4.91
Rot. Bonds4

About 3',3'-diethyl-8-methoxy-1'-methyl-6-nitrospiro[chromene-2,2'-indole]

3',3'-diethyl-8-methoxy-1'-methyl-6-nitrospiro[chromene-2,2'-indole] (PubChem CID 19083785) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 3',3'-diethyl-8-methoxy-1'-methyl-6-nitrospiro[chromene-2,2'-indole].

Molecular Properties

Compound Name3',3'-diethyl-8-methoxy-1'-methyl-6-nitrospiro[chromene-2,2'-indole]
PubChem CID19083785
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name3',3'-diethyl-8-methoxy-1'-methyl-6-nitrospiro[chromene-2,2'-indole]
SMILESCCC1(CC)c2ccccc2N(C)C12C=Cc1cc([N+](=O)[O-])cc(OC)c1O2
InChIInChI=1S/C22H24N2O4/c1-5-21(6-2)17-9-7-8-10-18(17)23(3)22(21)12-11-15-13-16(24(25)26)14-19(27-4)20(15)28-22/h7-14H,5-6H2,1-4H3
InChIKeyGLNWXTQIKCPPJM-UHFFFAOYSA-N
XLogP4.91
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.91
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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Related Compounds

8-methoxy-3',3'-dimethyl-6-nitro-1'-propan-2-ylspiro[chromene-2,2'-indole]
CID 14694039
1'-(3-iodopropyl)-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 46209963
(2S)-8-bromo-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 6999379
8-(iodomethyl)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 11259752
8-methoxy-3',3'-dimethyl-6-nitro-1'-(3-phenylprop-2-enyl)spiro[chromene-2,2'-indole]
CID 72537120
methyl 4-[(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]benzoate
CID 59184974
1'-[(2,4-difluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 59184961
(2R)-6-methoxy-1',3',3'-trimethyl-8-nitrospiro[chromene-2,2'-indole]
CID 1100892
[(2R)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl]methyl 2-methylprop-2-enoate
CID 7327401
8'-methoxy-1,1,3-trimethyl-6'-nitrospiro[[1]benzothiolo[2,3-e]indole-2,2'-chromene]
CID 3527583
(2S)-1',3',3'-trimethyl-7-nitrospiro[chromene-2,2'-indole]
CID 40636806
ethane;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 157271788

Frequently Asked Questions

What is the IUPAC name of 3',3'-diethyl-8-methoxy-1'-methyl-6-nitrospiro[chromene-2,2'-indole]?
The IUPAC name of 3',3'-diethyl-8-methoxy-1'-methyl-6-nitrospiro[chromene-2,2'-indole] (CID 19083785) is 3',3'-diethyl-8-methoxy-1'-methyl-6-nitrospiro[chromene-2,2'-indole].
What is the SMILES notation for 3',3'-diethyl-8-methoxy-1'-methyl-6-nitrospiro[chromene-2,2'-indole]?
The canonical SMILES for 3',3'-diethyl-8-methoxy-1'-methyl-6-nitrospiro[chromene-2,2'-indole] is CCC1(CC)c2ccccc2N(C)C12C=Cc1cc([N+](=O)[O-])cc(OC)c1O2.
What is the InChIKey of 3',3'-diethyl-8-methoxy-1'-methyl-6-nitrospiro[chromene-2,2'-indole]?
The InChIKey is GLNWXTQIKCPPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-5-21(6-2)17-9-7-8-10-18(17)23(3)22(21)12-11-15-13-16(24(25)26)14-19(27-4)20(15)28-22/h7-14H,5-6H2,1-4H3.
What are the key properties of 3',3'-diethyl-8-methoxy-1'-methyl-6-nitrospiro[chromene-2,2'-indole]?
3',3'-diethyl-8-methoxy-1'-methyl-6-nitrospiro[chromene-2,2'-indole] has a molecular weight of 380.44 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3',3'-diethyl-8-methoxy-1'-methyl-6-nitrospiro[chromene-2,2'-indole] is sourced from PubChem (CID 19083785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).