3',3'-dimethyl-8-methylsulfanyl-6-nitro-1'-[(4-nitrophenyl)methyl]spiro[chromene-2,2'-indole]

C26H23N3O5S — CID 88884175

IUPAC3',3'-dimethyl-8-methylsulfanyl-6-nitro-1'-[(4-nitrophenyl)methyl]spiro[chromene-2,2'-indole]
SMILESCSc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2C1(C)C
InChIInChI=1S/C26H23N3O5S/c1-25(2)21-6-4-5-7-22(21)27(16-17-8-10-19(11-9-17)28(30)31)26(25)13-12-18-14-20(29(32)33)15-23(35-3)24(18)34-26/h4-15H,16H2,1-3H3
InChIKeyPBGLBZJWYWSVDB-UHFFFAOYSA-N
MW489.55 g/mol
LogP6.32
Rot. Bonds5

About 3',3'-dimethyl-8-methylsulfanyl-6-nitro-1'-[(4-nitrophenyl)methyl]spiro[chromene-2,2'-indole]

3',3'-dimethyl-8-methylsulfanyl-6-nitro-1'-[(4-nitrophenyl)methyl]spiro[chromene-2,2'-indole] (PubChem CID 88884175) has the molecular formula C26H23N3O5S and a molecular weight of 489.55 g/mol. Its IUPAC name is 3',3'-dimethyl-8-methylsulfanyl-6-nitro-1'-[(4-nitrophenyl)methyl]spiro[chromene-2,2'-indole].

Molecular Properties

Compound Name3',3'-dimethyl-8-methylsulfanyl-6-nitro-1'-[(4-nitrophenyl)methyl]spiro[chromene-2,2'-indole]
PubChem CID88884175
Molecular FormulaC26H23N3O5S
Molecular Weight489.55 g/mol
Exact Mass489.14
IUPAC Name3',3'-dimethyl-8-methylsulfanyl-6-nitro-1'-[(4-nitrophenyl)methyl]spiro[chromene-2,2'-indole]
SMILESCSc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2C1(C)C
InChIInChI=1S/C26H23N3O5S/c1-25(2)21-6-4-5-7-22(21)27(16-17-8-10-19(11-9-17)28(30)31)26(25)13-12-18-14-20(29(32)33)15-23(35-3)24(18)34-26/h4-15H,16H2,1-3H3
InChIKeyPBGLBZJWYWSVDB-UHFFFAOYSA-N
XLogP6.32
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.55
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3',3'-dimethyl-8-methylsulfanyl-6-nitro-1'-[(4-nitrophenyl)methyl]spiro[chromene-2,2'-indole]?
The IUPAC name of 3',3'-dimethyl-8-methylsulfanyl-6-nitro-1'-[(4-nitrophenyl)methyl]spiro[chromene-2,2'-indole] (CID 88884175) is 3',3'-dimethyl-8-methylsulfanyl-6-nitro-1'-[(4-nitrophenyl)methyl]spiro[chromene-2,2'-indole].
What is the SMILES notation for 3',3'-dimethyl-8-methylsulfanyl-6-nitro-1'-[(4-nitrophenyl)methyl]spiro[chromene-2,2'-indole]?
The canonical SMILES for 3',3'-dimethyl-8-methylsulfanyl-6-nitro-1'-[(4-nitrophenyl)methyl]spiro[chromene-2,2'-indole] is CSc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2C1(C)C.
What is the InChIKey of 3',3'-dimethyl-8-methylsulfanyl-6-nitro-1'-[(4-nitrophenyl)methyl]spiro[chromene-2,2'-indole]?
The InChIKey is PBGLBZJWYWSVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5S/c1-25(2)21-6-4-5-7-22(21)27(16-17-8-10-19(11-9-17)28(30)31)26(25)13-12-18-14-20(29(32)33)15-23(35-3)24(18)34-26/h4-15H,16H2,1-3H3.
What are the key properties of 3',3'-dimethyl-8-methylsulfanyl-6-nitro-1'-[(4-nitrophenyl)methyl]spiro[chromene-2,2'-indole]?
3',3'-dimethyl-8-methylsulfanyl-6-nitro-1'-[(4-nitrophenyl)methyl]spiro[chromene-2,2'-indole] has a molecular weight of 489.55 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3',3'-dimethyl-8-methylsulfanyl-6-nitro-1'-[(4-nitrophenyl)methyl]spiro[chromene-2,2'-indole] is sourced from PubChem (CID 88884175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).