benzyl 4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5-phenylmethoxyindol-3-yl]benzoate

C40H36FNO4 — CID 156877596

IUPACbenzyl 4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5-phenylmethoxyindol-3-yl]benzoate
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)OCc3ccccc3)cc2)c2cc(OCc3ccccc3)ccc2n1-c1ccc(F)cc1
InChIInChI=1S/C40H36FNO4/c1-40(2,27-44-3)38-37(30-14-16-31(17-15-30)39(43)46-26-29-12-8-5-9-13-29)35-24-34(45-25-28-10-6-4-7-11-28)22-23-36(35)42(38)33-20-18-32(41)19-21-33/h4-24H,25-27H2,1-3H3
InChIKeySHNNWSWVZMJKBW-UHFFFAOYSA-N
MW613.73 g/mol
LogP9.30
Rot. Bonds11

About benzyl 4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5-phenylmethoxyindol-3-yl]benzoate

benzyl 4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5-phenylmethoxyindol-3-yl]benzoate (PubChem CID 156877596) has the molecular formula C40H36FNO4 and a molecular weight of 613.73 g/mol. Its IUPAC name is benzyl 4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5-phenylmethoxyindol-3-yl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5-phenylmethoxyindol-3-yl]benzoate
PubChem CID156877596
Molecular FormulaC40H36FNO4
Molecular Weight613.73 g/mol
Exact Mass613.26
IUPAC Namebenzyl 4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5-phenylmethoxyindol-3-yl]benzoate
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)OCc3ccccc3)cc2)c2cc(OCc3ccccc3)ccc2n1-c1ccc(F)cc1
InChIInChI=1S/C40H36FNO4/c1-40(2,27-44-3)38-37(30-14-16-31(17-15-30)39(43)46-26-29-12-8-5-9-13-29)35-24-34(45-25-28-10-6-4-7-11-28)22-23-36(35)42(38)33-20-18-32(41)19-21-33/h4-24H,25-27H2,1-3H3
InChIKeySHNNWSWVZMJKBW-UHFFFAOYSA-N
XLogP9.30
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.73
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5-phenylmethoxyindol-3-yl]benzoate?
The IUPAC name of benzyl 4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5-phenylmethoxyindol-3-yl]benzoate (CID 156877596) is benzyl 4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5-phenylmethoxyindol-3-yl]benzoate.
What is the SMILES notation for benzyl 4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5-phenylmethoxyindol-3-yl]benzoate?
The canonical SMILES for benzyl 4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5-phenylmethoxyindol-3-yl]benzoate is COCC(C)(C)c1c(-c2ccc(C(=O)OCc3ccccc3)cc2)c2cc(OCc3ccccc3)ccc2n1-c1ccc(F)cc1.
What is the InChIKey of benzyl 4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5-phenylmethoxyindol-3-yl]benzoate?
The InChIKey is SHNNWSWVZMJKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36FNO4/c1-40(2,27-44-3)38-37(30-14-16-31(17-15-30)39(43)46-26-29-12-8-5-9-13-29)35-24-34(45-25-28-10-6-4-7-11-28)22-23-36(35)42(38)33-20-18-32(41)19-21-33/h4-24H,25-27H2,1-3H3.
What are the key properties of benzyl 4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5-phenylmethoxyindol-3-yl]benzoate?
benzyl 4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5-phenylmethoxyindol-3-yl]benzoate has a molecular weight of 613.73 g/mol, XLogP of 9.30, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5-phenylmethoxyindol-3-yl]benzoate is sourced from PubChem (CID 156877596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).