methyl 4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanophenyl)indol-2-yl]phenyl]-3-methoxybenzoate

C37H25F3N2O5S — CID 156685887

IUPACmethyl 4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanophenyl)indol-2-yl]phenyl]-3-methoxybenzoate
SMILES[C-]#[N+]c1ccccc1-c1c(-c2cccc(-c3ccc(C(=O)OC)cc3OC)c2)n(S(=O)(=O)c2ccc(C(F)F)cc2)c2ccc(F)cc12
InChIInChI=1S/C37H25F3N2O5S/c1-41-31-10-5-4-9-29(31)34-30-21-26(38)14-18-32(30)42(48(44,45)27-15-11-22(12-16-27)36(39)40)35(34)24-8-6-7-23(19-24)28-17-13-25(37(43)47-3)20-33(28)46-2/h4-21,36H,2-3H3
InChIKeyONZONAJDDRZFQS-UHFFFAOYSA-N
MW666.68 g/mol
LogP9.30
Rot. Bonds8

About methyl 4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanophenyl)indol-2-yl]phenyl]-3-methoxybenzoate

methyl 4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanophenyl)indol-2-yl]phenyl]-3-methoxybenzoate (PubChem CID 156685887) has the molecular formula C37H25F3N2O5S and a molecular weight of 666.68 g/mol. Its IUPAC name is methyl 4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanophenyl)indol-2-yl]phenyl]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanophenyl)indol-2-yl]phenyl]-3-methoxybenzoate
PubChem CID156685887
Molecular FormulaC37H25F3N2O5S
Molecular Weight666.68 g/mol
Exact Mass666.14
IUPAC Namemethyl 4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanophenyl)indol-2-yl]phenyl]-3-methoxybenzoate
SMILES[C-]#[N+]c1ccccc1-c1c(-c2cccc(-c3ccc(C(=O)OC)cc3OC)c2)n(S(=O)(=O)c2ccc(C(F)F)cc2)c2ccc(F)cc12
InChIInChI=1S/C37H25F3N2O5S/c1-41-31-10-5-4-9-29(31)34-30-21-26(38)14-18-32(30)42(48(44,45)27-15-11-22(12-16-27)36(39)40)35(34)24-8-6-7-23(19-24)28-17-13-25(37(43)47-3)20-33(28)46-2/h4-21,36H,2-3H3
InChIKeyONZONAJDDRZFQS-UHFFFAOYSA-N
XLogP9.30
TPSA78.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.68
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanophenyl)indol-2-yl]phenyl]-3-methoxybenzoate with MolForge

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Related Compounds

3-[6-[3-(Difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-2-yl]propanoic acid
CID 155510740
2-[6-[3-(Difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-2-yl]acetic acid
CID 155542796
Ethyl 6-[3-[[[4-[1-(benzenesulfonyl)indol-2-yl]benzoyl]-isopropyl-amino]methyl]phenoxy]hexanoate
CID 70696722
Ethyl 4-acetyloxy-6-fluoro-9-(4-methylphenyl)sulfonylcarbazole-2-carboxylate
CID 11271341
Ethyl 4-[2-(4-fluorophenyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]benzoate
CID 154715484
5-Fluoro-2-(2-methoxynaphthalen-1-yl)-3-(2-methylphenyl)-1-(4-methylphenyl)sulfonylindole
CID 164683383
Methyl 1-[6-fluoro-1-(4-methylphenyl)sulfonyl-2-phenylindol-3-yl]naphthalene-2-carboxylate
CID 164683393
Methyl 7-fluoro-1-[1-(4-methylphenyl)sulfonyl-2-phenylindol-3-yl]naphthalene-2-carboxylate
CID 164683399
(3S)-3-[[2-(2-methoxynaphthalen-1-yl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-3-yl]methyl]-3-methyl-2H-inden-1-one
CID 164683406
4-[[1-Benzhydryl-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]indol-3-yl]methyl]-3-methoxybenzoic acid
CID 18373331
4-[[1-Benzhydryl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]indol-3-yl]methyl]-3-methoxybenzoic acid
CID 18373349
Methyl 2-[1-(benzenesulfonyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetate
CID 46216453

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanophenyl)indol-2-yl]phenyl]-3-methoxybenzoate?
The IUPAC name of methyl 4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanophenyl)indol-2-yl]phenyl]-3-methoxybenzoate (CID 156685887) is methyl 4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanophenyl)indol-2-yl]phenyl]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanophenyl)indol-2-yl]phenyl]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanophenyl)indol-2-yl]phenyl]-3-methoxybenzoate is [C-]#[N+]c1ccccc1-c1c(-c2cccc(-c3ccc(C(=O)OC)cc3OC)c2)n(S(=O)(=O)c2ccc(C(F)F)cc2)c2ccc(F)cc12.
What is the InChIKey of methyl 4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanophenyl)indol-2-yl]phenyl]-3-methoxybenzoate?
The InChIKey is ONZONAJDDRZFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25F3N2O5S/c1-41-31-10-5-4-9-29(31)34-30-21-26(38)14-18-32(30)42(48(44,45)27-15-11-22(12-16-27)36(39)40)35(34)24-8-6-7-23(19-24)28-17-13-25(37(43)47-3)20-33(28)46-2/h4-21,36H,2-3H3.
What are the key properties of methyl 4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanophenyl)indol-2-yl]phenyl]-3-methoxybenzoate?
methyl 4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanophenyl)indol-2-yl]phenyl]-3-methoxybenzoate has a molecular weight of 666.68 g/mol, XLogP of 9.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanophenyl)indol-2-yl]phenyl]-3-methoxybenzoate is sourced from PubChem (CID 156685887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).