benzyl 4-[1-benzyl-6-fluoro-4-(4-fluoroanilino)-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoate

C40H36F2N2O3 — CID 156878798

IUPACbenzyl 4-[1-benzyl-6-fluoro-4-(4-fluoroanilino)-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoate
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)OCc3ccccc3)cc2)c2c(Nc3ccc(F)cc3)cc(F)cc2n1Cc1ccccc1
InChIInChI=1S/C40H36F2N2O3/c1-40(2,26-46-3)38-36(29-14-16-30(17-15-29)39(45)47-25-28-12-8-5-9-13-28)37-34(43-33-20-18-31(41)19-21-33)22-32(42)23-35(37)44(38)24-27-10-6-4-7-11-27/h4-23,43H,24-26H2,1-3H3
InChIKeyLAAURBWTRADDKI-UHFFFAOYSA-N
MW630.74 g/mol
LogP9.66
Rot. Bonds11

About benzyl 4-[1-benzyl-6-fluoro-4-(4-fluoroanilino)-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoate

benzyl 4-[1-benzyl-6-fluoro-4-(4-fluoroanilino)-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoate (PubChem CID 156878798) has the molecular formula C40H36F2N2O3 and a molecular weight of 630.74 g/mol. Its IUPAC name is benzyl 4-[1-benzyl-6-fluoro-4-(4-fluoroanilino)-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[1-benzyl-6-fluoro-4-(4-fluoroanilino)-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoate
PubChem CID156878798
Molecular FormulaC40H36F2N2O3
Molecular Weight630.74 g/mol
Exact Mass630.27
IUPAC Namebenzyl 4-[1-benzyl-6-fluoro-4-(4-fluoroanilino)-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoate
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)OCc3ccccc3)cc2)c2c(Nc3ccc(F)cc3)cc(F)cc2n1Cc1ccccc1
InChIInChI=1S/C40H36F2N2O3/c1-40(2,26-46-3)38-36(29-14-16-30(17-15-29)39(45)47-25-28-12-8-5-9-13-28)37-34(43-33-20-18-31(41)19-21-33)22-32(42)23-35(37)44(38)24-27-10-6-4-7-11-27/h4-23,43H,24-26H2,1-3H3
InChIKeyLAAURBWTRADDKI-UHFFFAOYSA-N
XLogP9.66
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.74
LogP ≤ 59.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[1-benzyl-6-fluoro-4-(4-fluoroanilino)-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoate?
The IUPAC name of benzyl 4-[1-benzyl-6-fluoro-4-(4-fluoroanilino)-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoate (CID 156878798) is benzyl 4-[1-benzyl-6-fluoro-4-(4-fluoroanilino)-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoate.
What is the SMILES notation for benzyl 4-[1-benzyl-6-fluoro-4-(4-fluoroanilino)-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoate?
The canonical SMILES for benzyl 4-[1-benzyl-6-fluoro-4-(4-fluoroanilino)-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoate is COCC(C)(C)c1c(-c2ccc(C(=O)OCc3ccccc3)cc2)c2c(Nc3ccc(F)cc3)cc(F)cc2n1Cc1ccccc1.
What is the InChIKey of benzyl 4-[1-benzyl-6-fluoro-4-(4-fluoroanilino)-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoate?
The InChIKey is LAAURBWTRADDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36F2N2O3/c1-40(2,26-46-3)38-36(29-14-16-30(17-15-29)39(45)47-25-28-12-8-5-9-13-28)37-34(43-33-20-18-31(41)19-21-33)22-32(42)23-35(37)44(38)24-27-10-6-4-7-11-27/h4-23,43H,24-26H2,1-3H3.
What are the key properties of benzyl 4-[1-benzyl-6-fluoro-4-(4-fluoroanilino)-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoate?
benzyl 4-[1-benzyl-6-fluoro-4-(4-fluoroanilino)-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoate has a molecular weight of 630.74 g/mol, XLogP of 9.66, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[1-benzyl-6-fluoro-4-(4-fluoroanilino)-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoate is sourced from PubChem (CID 156878798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).