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

C26H25FN2O2 — CID 143659969

IUPAC1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine
SMILESCOc1cc(N)cc2c1OC1(C=C2)N(Cc2ccc(F)cc2)c2ccccc2C1(C)C
InChIInChI=1S/C26H25FN2O2/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)15-23(30-3)24(18)31-26/h4-15H,16,28H2,1-3H3
InChIKeyBTUMITVIVLFSFT-UHFFFAOYSA-N
MW416.50 g/mol
LogP5.52
Rot. Bonds3

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

1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine (PubChem CID 143659969) has the molecular formula C26H25FN2O2 and a molecular weight of 416.50 g/mol. Its IUPAC name is 1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine.

Molecular Properties

Compound Name1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine
PubChem CID143659969
Molecular FormulaC26H25FN2O2
Molecular Weight416.50 g/mol
Exact Mass416.19
IUPAC Name1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine
SMILESCOc1cc(N)cc2c1OC1(C=C2)N(Cc2ccc(F)cc2)c2ccccc2C1(C)C
InChIInChI=1S/C26H25FN2O2/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)15-23(30-3)24(18)31-26/h4-15H,16,28H2,1-3H3
InChIKeyBTUMITVIVLFSFT-UHFFFAOYSA-N
XLogP5.52
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1'-[(4-fluorophenyl)methyl]-6-iodo-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]
CID 71083191
1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrosospiro[chromene-2,2'-indole]
CID 89081908
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
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'-[(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
methyl 4-[(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]benzoate
CID 59184974
methyl 1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrosospiro[chromene-2,2'-indole]-5'-carboxylate
CID 89100506
1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrospiro[3,4-dihydrochromene-2,2'-indole]
CID 70831321
1'-(2-amino-2-oxoethyl)-N-hydroxy-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine oxide
CID 88870640
1'-(3-iodopropyl)-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 46209963
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'-dimethylspiro[chromene-2,2'-indole]-6-amine?
The IUPAC name of 1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine (CID 143659969) is 1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine.
What is the SMILES notation for 1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine?
The canonical SMILES for 1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine is COc1cc(N)cc2c1OC1(C=C2)N(Cc2ccc(F)cc2)c2ccccc2C1(C)C.
What is the InChIKey of 1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine?
The InChIKey is BTUMITVIVLFSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O2/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)15-23(30-3)24(18)31-26/h4-15H,16,28H2,1-3H3.
What are the key properties of 1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine?
1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine has a molecular weight of 416.50 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine is sourced from PubChem (CID 143659969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).