1'-[(4-fluorophenyl)methyl]-3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]

C26H23FN2O3S — CID 70673514

IUPAC1'-[(4-fluorophenyl)methyl]-3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]
SMILESCSc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(Cc2ccc(F)cc2)c2ccccc2C1(C)C
InChIInChI=1S/C26H23FN2O3S/c1-25(2)21-6-4-5-7-22(21)28(16-17-8-10-19(27)11-9-17)26(25)13-12-18-14-20(29(30)31)15-23(33-3)24(18)32-26/h4-15H,16H2,1-3H3
InChIKeySJXVSNCPDJNNMI-UHFFFAOYSA-N
MW462.55 g/mol
LogP6.56
Rot. Bonds4

About 1'-[(4-fluorophenyl)methyl]-3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]

1'-[(4-fluorophenyl)methyl]-3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole] (PubChem CID 70673514) has the molecular formula C26H23FN2O3S and a molecular weight of 462.55 g/mol. Its IUPAC name is 1'-[(4-fluorophenyl)methyl]-3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole].

Molecular Properties

Compound Name1'-[(4-fluorophenyl)methyl]-3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]
PubChem CID70673514
Molecular FormulaC26H23FN2O3S
Molecular Weight462.55 g/mol
Exact Mass462.14
IUPAC Name1'-[(4-fluorophenyl)methyl]-3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]
SMILESCSc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(Cc2ccc(F)cc2)c2ccccc2C1(C)C
InChIInChI=1S/C26H23FN2O3S/c1-25(2)21-6-4-5-7-22(21)28(16-17-8-10-19(27)11-9-17)26(25)13-12-18-14-20(29(30)31)15-23(33-3)24(18)32-26/h4-15H,16H2,1-3H3
InChIKeySJXVSNCPDJNNMI-UHFFFAOYSA-N
XLogP6.56
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 56.56
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

9-fluoro-6,10b-dimethyl-2-nitro-5a-phenyl-11H-chromeno[2,3-b]indole
CID 139243713
1-Allyl-3,3-dimethyl-6'-nitrospiro(indoline-2,2'-[2h]chromene)
CID 5014937
8-Fluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 19083783
4',5',6',7'-Tetrafluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 19083834
5'-Fluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 19084039
4'-Fluoro-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 19084055
1'-[(4-Fluorophenyl)methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 58520565
1'-[(4-Fluorophenyl)methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 59184965
1'-[(3,4-Difluorophenyl)methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 59184970
1'-[(2,6-Difluorophenyl)methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 59184975
1'-[(2,5-Difluorophenyl)methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 59184984
1'-[(2,4-Difluorophenyl)methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 67688493

Frequently Asked Questions

What is the IUPAC name of 1'-[(4-fluorophenyl)methyl]-3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]?
The IUPAC name of 1'-[(4-fluorophenyl)methyl]-3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole] (CID 70673514) is 1'-[(4-fluorophenyl)methyl]-3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole].
What is the SMILES notation for 1'-[(4-fluorophenyl)methyl]-3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]?
The canonical SMILES for 1'-[(4-fluorophenyl)methyl]-3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole] is CSc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(Cc2ccc(F)cc2)c2ccccc2C1(C)C.
What is the InChIKey of 1'-[(4-fluorophenyl)methyl]-3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]?
The InChIKey is SJXVSNCPDJNNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O3S/c1-25(2)21-6-4-5-7-22(21)28(16-17-8-10-19(27)11-9-17)26(25)13-12-18-14-20(29(30)31)15-23(33-3)24(18)32-26/h4-15H,16H2,1-3H3.
What are the key properties of 1'-[(4-fluorophenyl)methyl]-3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]?
1'-[(4-fluorophenyl)methyl]-3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole] has a molecular weight of 462.55 g/mol, XLogP of 6.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-fluorophenyl)methyl]-3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole] is sourced from PubChem (CID 70673514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).