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

C26H23FN2O3 — CID 89081908

IUPAC1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrosospiro[chromene-2,2'-indole]
SMILESCOc1cc(N=O)cc2c1OC1(C=C2)N(Cc2ccc(F)cc2)c2ccccc2C1(C)C
InChIInChI=1S/C26H23FN2O3/c1-25(2)21-6-4-5-7-22(21)29(16-17-8-10-19(27)11-9-17)26(25)13-12-18-14-20(28-30)15-23(31-3)24(18)32-26/h4-15H,16H2,1-3H3
InChIKeyJWIQCVXOCFGWSN-UHFFFAOYSA-N
MW430.48 g/mol
LogP6.33
Rot. Bonds4

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

1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrosospiro[chromene-2,2'-indole] (PubChem CID 89081908) has the molecular formula C26H23FN2O3 and a molecular weight of 430.48 g/mol. Its IUPAC name is 1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrosospiro[chromene-2,2'-indole].

Molecular Properties

Compound Name1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrosospiro[chromene-2,2'-indole]
PubChem CID89081908
Molecular FormulaC26H23FN2O3
Molecular Weight430.48 g/mol
Exact Mass430.17
IUPAC Name1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrosospiro[chromene-2,2'-indole]
SMILESCOc1cc(N=O)cc2c1OC1(C=C2)N(Cc2ccc(F)cc2)c2ccccc2C1(C)C
InChIInChI=1S/C26H23FN2O3/c1-25(2)21-6-4-5-7-22(21)29(16-17-8-10-19(27)11-9-17)26(25)13-12-18-14-20(28-30)15-23(31-3)24(18)32-26/h4-15H,16H2,1-3H3
InChIKeyJWIQCVXOCFGWSN-UHFFFAOYSA-N
XLogP6.33
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.48
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6,8-dimethoxy-1'-[[4-[(8-methoxy-3',3'-dimethyl-6-nitrosospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethylspiro[chromene-2,2'-indole]
CID 88970029
1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine
CID 143659969
1'-[(4-fluorophenyl)methyl]-6-iodo-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]
CID 71083191
methyl 1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrosospiro[chromene-2,2'-indole]-5'-carboxylate
CID 89100506
1'-[(2,4-difluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 59184961
methyl 4-[(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]benzoate
CID 59184974
N-[1'-[(2,4-difluorophenyl)methyl]-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-yl]-N-oxidohydroxylamine
CID 143966672
1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrospiro[3,4-dihydrochromene-2,2'-indole]
CID 70831321
1'-(3-iodopropyl)-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 46209963
2-(6-amino-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)-N-[4-[[2-(6-amino-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)acetyl]amino]-2,5-dichlorophenyl]acetamide
CID 143896248
1'-[[3,5-bis[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]
CID 89044565
1'-benzyl-6-chloro-3',3'-dimethylspiro[chromene-2,2'-indole]
CID 155907395

Frequently Asked Questions

What is the IUPAC name of 1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrosospiro[chromene-2,2'-indole]?
The IUPAC name of 1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrosospiro[chromene-2,2'-indole] (CID 89081908) is 1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrosospiro[chromene-2,2'-indole].
What is the SMILES notation for 1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrosospiro[chromene-2,2'-indole]?
The canonical SMILES for 1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrosospiro[chromene-2,2'-indole] is COc1cc(N=O)cc2c1OC1(C=C2)N(Cc2ccc(F)cc2)c2ccccc2C1(C)C.
What is the InChIKey of 1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrosospiro[chromene-2,2'-indole]?
The InChIKey is JWIQCVXOCFGWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O3/c1-25(2)21-6-4-5-7-22(21)29(16-17-8-10-19(27)11-9-17)26(25)13-12-18-14-20(28-30)15-23(31-3)24(18)32-26/h4-15H,16H2,1-3H3.
What are the key properties of 1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrosospiro[chromene-2,2'-indole]?
1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrosospiro[chromene-2,2'-indole] has a molecular weight of 430.48 g/mol, XLogP of 6.33, 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]-8-methoxy-3',3'-dimethyl-6-nitrosospiro[chromene-2,2'-indole] is sourced from PubChem (CID 89081908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).