methyl 1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrosospiro[chromene-2,2'-indole]-5'-carboxylate

C28H25FN2O5 — CID 89100506

IUPACmethyl 1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrosospiro[chromene-2,2'-indole]-5'-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(C)(C)C1(C=Cc3cc(N=O)cc(OC)c3O1)N2Cc1ccc(F)cc1
InChIInChI=1S/C28H25FN2O5/c1-27(2)22-14-19(26(32)35-4)7-10-23(22)31(16-17-5-8-20(29)9-6-17)28(27)12-11-18-13-21(30-33)15-24(34-3)25(18)36-28/h5-15H,16H2,1-4H3
InChIKeySPMAKANOEVCCJN-UHFFFAOYSA-N
MW488.52 g/mol
LogP6.12
Rot. Bonds5

About methyl 1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrosospiro[chromene-2,2'-indole]-5'-carboxylate

methyl 1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrosospiro[chromene-2,2'-indole]-5'-carboxylate (PubChem CID 89100506) has the molecular formula C28H25FN2O5 and a molecular weight of 488.52 g/mol. Its IUPAC name is methyl 1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrosospiro[chromene-2,2'-indole]-5'-carboxylate.

Molecular Properties

Compound Namemethyl 1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrosospiro[chromene-2,2'-indole]-5'-carboxylate
PubChem CID89100506
Molecular FormulaC28H25FN2O5
Molecular Weight488.52 g/mol
Exact Mass488.17
IUPAC Namemethyl 1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrosospiro[chromene-2,2'-indole]-5'-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(C)(C)C1(C=Cc3cc(N=O)cc(OC)c3O1)N2Cc1ccc(F)cc1
InChIInChI=1S/C28H25FN2O5/c1-27(2)22-14-19(26(32)35-4)7-10-23(22)31(16-17-5-8-20(29)9-6-17)28(27)12-11-18-13-21(30-33)15-24(34-3)25(18)36-28/h5-15H,16H2,1-4H3
InChIKeySPMAKANOEVCCJN-UHFFFAOYSA-N
XLogP6.12
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.52
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrosospiro[chromene-2,2'-indole]-5'-carboxylate with MolForge

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Related Compounds

1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrosospiro[chromene-2,2'-indole]
CID 89081908
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
methyl 4-[(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]benzoate
CID 59184974
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
1'-[(2,4-difluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 59184961
N-[1'-[(2,4-difluorophenyl)methyl]-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-yl]-N-oxidohydroxylamine
CID 143966672
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'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrospiro[3,4-dihydrochromene-2,2'-indole]
CID 70831321
[1'-[[4-[(8-ethyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl]methanol
CID 59476923
1'-(3-iodopropyl)-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 46209963
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

Frequently Asked Questions

What is the IUPAC name of methyl 1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrosospiro[chromene-2,2'-indole]-5'-carboxylate?
The IUPAC name of methyl 1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrosospiro[chromene-2,2'-indole]-5'-carboxylate (CID 89100506) is methyl 1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrosospiro[chromene-2,2'-indole]-5'-carboxylate.
What is the SMILES notation for methyl 1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrosospiro[chromene-2,2'-indole]-5'-carboxylate?
The canonical SMILES for methyl 1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrosospiro[chromene-2,2'-indole]-5'-carboxylate is COC(=O)c1ccc2c(c1)C(C)(C)C1(C=Cc3cc(N=O)cc(OC)c3O1)N2Cc1ccc(F)cc1.
What is the InChIKey of methyl 1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrosospiro[chromene-2,2'-indole]-5'-carboxylate?
The InChIKey is SPMAKANOEVCCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O5/c1-27(2)22-14-19(26(32)35-4)7-10-23(22)31(16-17-5-8-20(29)9-6-17)28(27)12-11-18-13-21(30-33)15-24(34-3)25(18)36-28/h5-15H,16H2,1-4H3.
What are the key properties of methyl 1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrosospiro[chromene-2,2'-indole]-5'-carboxylate?
methyl 1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrosospiro[chromene-2,2'-indole]-5'-carboxylate has a molecular weight of 488.52 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrosospiro[chromene-2,2'-indole]-5'-carboxylate is sourced from PubChem (CID 89100506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).