5-bromo-8-methoxy-1',3',3',5'-tetramethyl-6-nitrospiro[chromene-2,2'-indole]

C21H21BrN2O4 — CID 19083984

IUPAC5-bromo-8-methoxy-1',3',3',5'-tetramethyl-6-nitrospiro[chromene-2,2'-indole]
SMILESCOc1cc([N+](=O)[O-])c(Br)c2c1OC1(C=C2)N(C)c2ccc(C)cc2C1(C)C
InChIInChI=1S/C21H21BrN2O4/c1-12-6-7-15-14(10-12)20(2,3)21(23(15)4)9-8-13-18(22)16(24(25)26)11-17(27-5)19(13)28-21/h6-11H,1-5H3
InChIKeyZFEYWSOCPMWWAS-UHFFFAOYSA-N
MW445.31 g/mol
LogP5.20
Rot. Bonds2

About 5-bromo-8-methoxy-1',3',3',5'-tetramethyl-6-nitrospiro[chromene-2,2'-indole]

5-bromo-8-methoxy-1',3',3',5'-tetramethyl-6-nitrospiro[chromene-2,2'-indole] (PubChem CID 19083984) has the molecular formula C21H21BrN2O4 and a molecular weight of 445.31 g/mol. Its IUPAC name is 5-bromo-8-methoxy-1',3',3',5'-tetramethyl-6-nitrospiro[chromene-2,2'-indole].

Molecular Properties

Compound Name5-bromo-8-methoxy-1',3',3',5'-tetramethyl-6-nitrospiro[chromene-2,2'-indole]
PubChem CID19083984
Molecular FormulaC21H21BrN2O4
Molecular Weight445.31 g/mol
Exact Mass444.07
IUPAC Name5-bromo-8-methoxy-1',3',3',5'-tetramethyl-6-nitrospiro[chromene-2,2'-indole]
SMILESCOc1cc([N+](=O)[O-])c(Br)c2c1OC1(C=C2)N(C)c2ccc(C)cc2C1(C)C
InChIInChI=1S/C21H21BrN2O4/c1-12-6-7-15-14(10-12)20(2,3)21(23(15)4)9-8-13-18(22)16(24(25)26)11-17(27-5)19(13)28-21/h6-11H,1-5H3
InChIKeyZFEYWSOCPMWWAS-UHFFFAOYSA-N
XLogP5.20
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.31
LogP ≤ 55.20
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'}

Analyze 5-bromo-8-methoxy-1',3',3',5'-tetramethyl-6-nitrospiro[chromene-2,2'-indole] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-methoxy-1',3',3'-trimethyl-5,5',6-trinitrospiro[chromene-2,2'-indole]
CID 19084033
7-methoxy-1',3',3',5'-tetramethyl-6-nitrospiro[chromene-2,2'-indole]
CID 19084028
8-methoxy-1',3',3'-trimethyl-5-nitro-5'-phenylspiro[chromene-2,2'-indole]
CID 19083949
6-methoxy-1',3',3',6'-tetramethyl-8-nitrospiro[chromene-2,2'-indole]
CID 19083794
(2R)-6-methoxy-1',3',3'-trimethyl-8-nitrospiro[chromene-2,2'-indole]
CID 1100892
(2S)-8-bromo-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 6999379
(2R)-6-bromo-1',3',3'-trimethyl-5'-nitrospiro[chromene-2,2'-indole]
CID 7360783
3',3'-diethyl-8-methoxy-1'-methyl-6-nitrospiro[chromene-2,2'-indole]
CID 19083785
8-methoxy-3',3'-dimethyl-6-nitro-1'-propan-2-ylspiro[chromene-2,2'-indole]
CID 14694039
1',3',3'-trimethyl-5'-nitrospiro[chromene-2,2'-indole]
CID 3007719
4',7'-dimethoxy-1',3',3'-trimethyl-8-nitrospiro[chromene-2,2'-indole]
CID 19084109
5,7-dimethoxy-3',3'-dimethyl-1'-(3-methylbutyl)-5',6-dinitrospiro[chromene-2,2'-indole]
CID 19083773

Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-methoxy-1',3',3',5'-tetramethyl-6-nitrospiro[chromene-2,2'-indole]?
The IUPAC name of 5-bromo-8-methoxy-1',3',3',5'-tetramethyl-6-nitrospiro[chromene-2,2'-indole] (CID 19083984) is 5-bromo-8-methoxy-1',3',3',5'-tetramethyl-6-nitrospiro[chromene-2,2'-indole].
What is the SMILES notation for 5-bromo-8-methoxy-1',3',3',5'-tetramethyl-6-nitrospiro[chromene-2,2'-indole]?
The canonical SMILES for 5-bromo-8-methoxy-1',3',3',5'-tetramethyl-6-nitrospiro[chromene-2,2'-indole] is COc1cc([N+](=O)[O-])c(Br)c2c1OC1(C=C2)N(C)c2ccc(C)cc2C1(C)C.
What is the InChIKey of 5-bromo-8-methoxy-1',3',3',5'-tetramethyl-6-nitrospiro[chromene-2,2'-indole]?
The InChIKey is ZFEYWSOCPMWWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O4/c1-12-6-7-15-14(10-12)20(2,3)21(23(15)4)9-8-13-18(22)16(24(25)26)11-17(27-5)19(13)28-21/h6-11H,1-5H3.
What are the key properties of 5-bromo-8-methoxy-1',3',3',5'-tetramethyl-6-nitrospiro[chromene-2,2'-indole]?
5-bromo-8-methoxy-1',3',3',5'-tetramethyl-6-nitrospiro[chromene-2,2'-indole] has a molecular weight of 445.31 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-8-methoxy-1',3',3',5'-tetramethyl-6-nitrospiro[chromene-2,2'-indole] is sourced from PubChem (CID 19083984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).