1'-[(2,4-difluorophenyl)methyl]-4-[(E)-[1-[(2,4-difluorophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-8-methoxy-3',3'-dimethyl-N-oxidospiro[3,4-dihydrochromene-2,2'-indole]-6-amine

C44H40F4N3O3- — CID 143878415

IUPAC1'-[(2,4-difluorophenyl)methyl]-4-[(E)-[1-[(2,4-difluorophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-8-methoxy-3',3'-dimethyl-N-oxidospiro[3,4-dihydrochromene-2,2'-indole]-6-amine
SMILESCOc1cc(N[O-])cc2c1OC1(CC2/C=C2/N(Cc3ccc(F)cc3F)c3ccccc3C2(C)C)N(Cc2ccc(F)cc2F)c2ccccc2C1(C)C
InChIInChI=1S/C44H40F4N3O3/c1-42(2)33-10-6-8-12-37(33)50(24-26-14-16-29(45)19-35(26)47)40(42)18-28-23-44(54-41-32(28)21-31(49-52)22-39(41)53-5)43(3,4)34-11-7-9-13-38(34)51(44)25-27-15-17-30(46)20-36(27)48/h6-22,28,49H,23-25H2,1-5H3/q-1/b40-18+
InChIKeyRFPKWTWQTNQETK-VWRJOHBLSA-N
MW734.81 g/mol
LogP10.60
Rot. Bonds7

About 1'-[(2,4-difluorophenyl)methyl]-4-[(E)-[1-[(2,4-difluorophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-8-methoxy-3',3'-dimethyl-N-oxidospiro[3,4-dihydrochromene-2,2'-indole]-6-amine

1'-[(2,4-difluorophenyl)methyl]-4-[(E)-[1-[(2,4-difluorophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-8-methoxy-3',3'-dimethyl-N-oxidospiro[3,4-dihydrochromene-2,2'-indole]-6-amine (PubChem CID 143878415) has the molecular formula C44H40F4N3O3- and a molecular weight of 734.81 g/mol. Its IUPAC name is 1'-[(2,4-difluorophenyl)methyl]-4-[(E)-[1-[(2,4-difluorophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-8-methoxy-3',3'-dimethyl-N-oxidospiro[3,4-dihydrochromene-2,2'-indole]-6-amine.

Molecular Properties

Compound Name1'-[(2,4-difluorophenyl)methyl]-4-[(E)-[1-[(2,4-difluorophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-8-methoxy-3',3'-dimethyl-N-oxidospiro[3,4-dihydrochromene-2,2'-indole]-6-amine
PubChem CID143878415
Molecular FormulaC44H40F4N3O3-
Molecular Weight734.81 g/mol
Exact Mass734.30
IUPAC Name1'-[(2,4-difluorophenyl)methyl]-4-[(E)-[1-[(2,4-difluorophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-8-methoxy-3',3'-dimethyl-N-oxidospiro[3,4-dihydrochromene-2,2'-indole]-6-amine
SMILESCOc1cc(N[O-])cc2c1OC1(CC2/C=C2/N(Cc3ccc(F)cc3F)c3ccccc3C2(C)C)N(Cc2ccc(F)cc2F)c2ccccc2C1(C)C
InChIInChI=1S/C44H40F4N3O3/c1-42(2)33-10-6-8-12-37(33)50(24-26-14-16-29(45)19-35(26)47)40(42)18-28-23-44(54-41-32(28)21-31(49-52)22-39(41)53-5)43(3,4)34-11-7-9-13-38(34)51(44)25-27-15-17-30(46)20-36(27)48/h6-22,28,49H,23-25H2,1-5H3/q-1/b40-18+
InChIKeyRFPKWTWQTNQETK-VWRJOHBLSA-N
XLogP10.60
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.81
LogP ≤ 510.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1'-[(2,4-difluorophenyl)methyl]-4-[(E)-[1-[(2,4-difluorophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-8-methoxy-3',3'-dimethyl-N-oxidospiro[3,4-dihydrochromene-2,2'-indole]-6-amine with MolForge

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Related Compounds

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
1'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrospiro[3,4-dihydrochromene-2,2'-indole]
CID 70831321
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'-[(4-fluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrosospiro[chromene-2,2'-indole]
CID 89081908
1'-[(2,4-difluorophenyl)methyl]-N-(3-methylphenyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46016675
1-[(2,4-difluorophenyl)methyl]-2-(2-methoxyphenyl)piperazine;hydrochloride
CID 120753939
(3S)-1-[(2-fluorophenyl)methyl]-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 7647831
1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 155914766
1-[(2,4-difluorophenyl)methyl]-3,3-bis(4-hydroxy-3,5-dimethylphenyl)indol-2-one
CID 10152326
N-cyclohexyl-1'-[(2,4-difluorophenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46016679

Frequently Asked Questions

What is the IUPAC name of 1'-[(2,4-difluorophenyl)methyl]-4-[(E)-[1-[(2,4-difluorophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-8-methoxy-3',3'-dimethyl-N-oxidospiro[3,4-dihydrochromene-2,2'-indole]-6-amine?
The IUPAC name of 1'-[(2,4-difluorophenyl)methyl]-4-[(E)-[1-[(2,4-difluorophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-8-methoxy-3',3'-dimethyl-N-oxidospiro[3,4-dihydrochromene-2,2'-indole]-6-amine (CID 143878415) is 1'-[(2,4-difluorophenyl)methyl]-4-[(E)-[1-[(2,4-difluorophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-8-methoxy-3',3'-dimethyl-N-oxidospiro[3,4-dihydrochromene-2,2'-indole]-6-amine.
What is the SMILES notation for 1'-[(2,4-difluorophenyl)methyl]-4-[(E)-[1-[(2,4-difluorophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-8-methoxy-3',3'-dimethyl-N-oxidospiro[3,4-dihydrochromene-2,2'-indole]-6-amine?
The canonical SMILES for 1'-[(2,4-difluorophenyl)methyl]-4-[(E)-[1-[(2,4-difluorophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-8-methoxy-3',3'-dimethyl-N-oxidospiro[3,4-dihydrochromene-2,2'-indole]-6-amine is COc1cc(N[O-])cc2c1OC1(CC2/C=C2/N(Cc3ccc(F)cc3F)c3ccccc3C2(C)C)N(Cc2ccc(F)cc2F)c2ccccc2C1(C)C.
What is the InChIKey of 1'-[(2,4-difluorophenyl)methyl]-4-[(E)-[1-[(2,4-difluorophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-8-methoxy-3',3'-dimethyl-N-oxidospiro[3,4-dihydrochromene-2,2'-indole]-6-amine?
The InChIKey is RFPKWTWQTNQETK-VWRJOHBLSA-N. The full InChI is InChI=1S/C44H40F4N3O3/c1-42(2)33-10-6-8-12-37(33)50(24-26-14-16-29(45)19-35(26)47)40(42)18-28-23-44(54-41-32(28)21-31(49-52)22-39(41)53-5)43(3,4)34-11-7-9-13-38(34)51(44)25-27-15-17-30(46)20-36(27)48/h6-22,28,49H,23-25H2,1-5H3/q-1/b40-18+.
What are the key properties of 1'-[(2,4-difluorophenyl)methyl]-4-[(E)-[1-[(2,4-difluorophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-8-methoxy-3',3'-dimethyl-N-oxidospiro[3,4-dihydrochromene-2,2'-indole]-6-amine?
1'-[(2,4-difluorophenyl)methyl]-4-[(E)-[1-[(2,4-difluorophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-8-methoxy-3',3'-dimethyl-N-oxidospiro[3,4-dihydrochromene-2,2'-indole]-6-amine has a molecular weight of 734.81 g/mol, XLogP of 10.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(2,4-difluorophenyl)methyl]-4-[(E)-[1-[(2,4-difluorophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-8-methoxy-3',3'-dimethyl-N-oxidospiro[3,4-dihydrochromene-2,2'-indole]-6-amine is sourced from PubChem (CID 143878415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).