8-methoxy-1',3',3'-trimethyl-5-nitro-5'-phenylspiro[chromene-2,2'-indole]

C26H24N2O4 — CID 19083949

IUPAC8-methoxy-1',3',3'-trimethyl-5-nitro-5'-phenylspiro[chromene-2,2'-indole]
SMILESCOc1ccc([N+](=O)[O-])c2c1OC1(C=C2)N(C)c2ccc(-c3ccccc3)cc2C1(C)C
InChIInChI=1S/C26H24N2O4/c1-25(2)20-16-18(17-8-6-5-7-9-17)10-11-22(20)27(3)26(25)15-14-19-21(28(29)30)12-13-23(31-4)24(19)32-26/h5-16H,1-4H3
InChIKeyUPQDNUBKJGSXJS-UHFFFAOYSA-N
MW428.49 g/mol
LogP5.80
Rot. Bonds3

About 8-methoxy-1',3',3'-trimethyl-5-nitro-5'-phenylspiro[chromene-2,2'-indole]

8-methoxy-1',3',3'-trimethyl-5-nitro-5'-phenylspiro[chromene-2,2'-indole] (PubChem CID 19083949) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is 8-methoxy-1',3',3'-trimethyl-5-nitro-5'-phenylspiro[chromene-2,2'-indole].

Molecular Properties

Compound Name8-methoxy-1',3',3'-trimethyl-5-nitro-5'-phenylspiro[chromene-2,2'-indole]
PubChem CID19083949
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Name8-methoxy-1',3',3'-trimethyl-5-nitro-5'-phenylspiro[chromene-2,2'-indole]
SMILESCOc1ccc([N+](=O)[O-])c2c1OC1(C=C2)N(C)c2ccc(-c3ccccc3)cc2C1(C)C
InChIInChI=1S/C26H24N2O4/c1-25(2)20-16-18(17-8-6-5-7-9-17)10-11-22(20)27(3)26(25)15-14-19-21(28(29)30)12-13-23(31-4)24(19)32-26/h5-16H,1-4H3
InChIKeyUPQDNUBKJGSXJS-UHFFFAOYSA-N
XLogP5.80
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-methoxy-1',3',3'-trimethyl-5,5',6-trinitrospiro[chromene-2,2'-indole]
CID 19084033
5-bromo-8-methoxy-1',3',3',5'-tetramethyl-6-nitrospiro[chromene-2,2'-indole]
CID 19083984
(2R)-6-methoxy-1',3',3'-trimethyl-8-nitrospiro[chromene-2,2'-indole]
CID 1100892
1',3',3'-trimethyl-5'-nitrospiro[chromene-2,2'-indole]
CID 3007719
8-methoxy-3',3'-dimethyl-6-nitro-1'-propan-2-ylspiro[chromene-2,2'-indole]
CID 14694039
7-methoxy-1',3',3',5'-tetramethyl-6-nitrospiro[chromene-2,2'-indole]
CID 19084028
3',3'-diethyl-8-methoxy-1'-methyl-6-nitrospiro[chromene-2,2'-indole]
CID 19083785
4',7'-dimethoxy-1',3',3'-trimethyl-8-nitrospiro[chromene-2,2'-indole]
CID 19084109
(2S)-8-bromo-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 6999379
8'-methoxy-1,1,3-trimethyl-6'-nitrospiro[[1]benzothiolo[2,3-e]indole-2,2'-chromene]
CID 3527583
1'-(3-iodopropyl)-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 46209963
(2S)-1',3',3'-trimethyl-7-nitrospiro[chromene-2,2'-indole]
CID 40636806

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-1',3',3'-trimethyl-5-nitro-5'-phenylspiro[chromene-2,2'-indole]?
The IUPAC name of 8-methoxy-1',3',3'-trimethyl-5-nitro-5'-phenylspiro[chromene-2,2'-indole] (CID 19083949) is 8-methoxy-1',3',3'-trimethyl-5-nitro-5'-phenylspiro[chromene-2,2'-indole].
What is the SMILES notation for 8-methoxy-1',3',3'-trimethyl-5-nitro-5'-phenylspiro[chromene-2,2'-indole]?
The canonical SMILES for 8-methoxy-1',3',3'-trimethyl-5-nitro-5'-phenylspiro[chromene-2,2'-indole] is COc1ccc([N+](=O)[O-])c2c1OC1(C=C2)N(C)c2ccc(-c3ccccc3)cc2C1(C)C.
What is the InChIKey of 8-methoxy-1',3',3'-trimethyl-5-nitro-5'-phenylspiro[chromene-2,2'-indole]?
The InChIKey is UPQDNUBKJGSXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-25(2)20-16-18(17-8-6-5-7-9-17)10-11-22(20)27(3)26(25)15-14-19-21(28(29)30)12-13-23(31-4)24(19)32-26/h5-16H,1-4H3.
What are the key properties of 8-methoxy-1',3',3'-trimethyl-5-nitro-5'-phenylspiro[chromene-2,2'-indole]?
8-methoxy-1',3',3'-trimethyl-5-nitro-5'-phenylspiro[chromene-2,2'-indole] has a molecular weight of 428.49 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-1',3',3'-trimethyl-5-nitro-5'-phenylspiro[chromene-2,2'-indole] is sourced from PubChem (CID 19083949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).