benzyl 4-[6-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]-1-[4-(1,3-dioxoisoindol-2-yl)butyl]indol-2-yl]benzoate

C43H35BrN2O7S — CID 67495957

IUPACbenzyl 4-[6-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]-1-[4-(1,3-dioxoisoindol-2-yl)butyl]indol-2-yl]benzoate
SMILESCCOC(=O)Cc1cc(C(=O)c2ccc3cc(-c4ccc(C(=O)OCc5ccccc5)cc4)n(CCCCN4C(=O)c5ccccc5C4=O)c3c2)sc1Br
InChIInChI=1S/C43H35BrN2O7S/c1-2-52-38(47)25-32-24-37(54-40(32)44)39(48)31-19-18-30-22-35(28-14-16-29(17-15-28)43(51)53-26-27-10-4-3-5-11-27)45(36(30)23-31)20-8-9-21-46-41(49)33-12-6-7-13-34(33)42(46)50/h3-7,10-19,22-24H,2,8-9,20-21,25-26H2,1H3
InChIKeyHVTDAEUKYBMTII-UHFFFAOYSA-N
MW803.73 g/mol
LogP8.90
Rot. Bonds14

About benzyl 4-[6-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]-1-[4-(1,3-dioxoisoindol-2-yl)butyl]indol-2-yl]benzoate

benzyl 4-[6-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]-1-[4-(1,3-dioxoisoindol-2-yl)butyl]indol-2-yl]benzoate (PubChem CID 67495957) has the molecular formula C43H35BrN2O7S and a molecular weight of 803.73 g/mol. Its IUPAC name is benzyl 4-[6-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]-1-[4-(1,3-dioxoisoindol-2-yl)butyl]indol-2-yl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[6-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]-1-[4-(1,3-dioxoisoindol-2-yl)butyl]indol-2-yl]benzoate
PubChem CID67495957
Molecular FormulaC43H35BrN2O7S
Molecular Weight803.73 g/mol
Exact Mass802.13
IUPAC Namebenzyl 4-[6-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]-1-[4-(1,3-dioxoisoindol-2-yl)butyl]indol-2-yl]benzoate
SMILESCCOC(=O)Cc1cc(C(=O)c2ccc3cc(-c4ccc(C(=O)OCc5ccccc5)cc4)n(CCCCN4C(=O)c5ccccc5C4=O)c3c2)sc1Br
InChIInChI=1S/C43H35BrN2O7S/c1-2-52-38(47)25-32-24-37(54-40(32)44)39(48)31-19-18-30-22-35(28-14-16-29(17-15-28)43(51)53-26-27-10-4-3-5-11-27)45(36(30)23-31)20-8-9-21-46-41(49)33-12-6-7-13-34(33)42(46)50/h3-7,10-19,22-24H,2,8-9,20-21,25-26H2,1H3
InChIKeyHVTDAEUKYBMTII-UHFFFAOYSA-N
XLogP8.90
TPSA111.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.73
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[6-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]-1-[4-(1,3-dioxoisoindol-2-yl)butyl]indol-2-yl]benzoate?
The IUPAC name of benzyl 4-[6-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]-1-[4-(1,3-dioxoisoindol-2-yl)butyl]indol-2-yl]benzoate (CID 67495957) is benzyl 4-[6-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]-1-[4-(1,3-dioxoisoindol-2-yl)butyl]indol-2-yl]benzoate.
What is the SMILES notation for benzyl 4-[6-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]-1-[4-(1,3-dioxoisoindol-2-yl)butyl]indol-2-yl]benzoate?
The canonical SMILES for benzyl 4-[6-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]-1-[4-(1,3-dioxoisoindol-2-yl)butyl]indol-2-yl]benzoate is CCOC(=O)Cc1cc(C(=O)c2ccc3cc(-c4ccc(C(=O)OCc5ccccc5)cc4)n(CCCCN4C(=O)c5ccccc5C4=O)c3c2)sc1Br.
What is the InChIKey of benzyl 4-[6-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]-1-[4-(1,3-dioxoisoindol-2-yl)butyl]indol-2-yl]benzoate?
The InChIKey is HVTDAEUKYBMTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H35BrN2O7S/c1-2-52-38(47)25-32-24-37(54-40(32)44)39(48)31-19-18-30-22-35(28-14-16-29(17-15-28)43(51)53-26-27-10-4-3-5-11-27)45(36(30)23-31)20-8-9-21-46-41(49)33-12-6-7-13-34(33)42(46)50/h3-7,10-19,22-24H,2,8-9,20-21,25-26H2,1H3.
What are the key properties of benzyl 4-[6-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]-1-[4-(1,3-dioxoisoindol-2-yl)butyl]indol-2-yl]benzoate?
benzyl 4-[6-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]-1-[4-(1,3-dioxoisoindol-2-yl)butyl]indol-2-yl]benzoate has a molecular weight of 803.73 g/mol, XLogP of 8.90, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[6-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]-1-[4-(1,3-dioxoisoindol-2-yl)butyl]indol-2-yl]benzoate is sourced from PubChem (CID 67495957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).