ethyl 2-[2-bromo-5-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-phenylindole-6-carbonyl]thiophen-3-yl]acetate

C35H29BrN2O5S — CID 67502223

IUPACethyl 2-[2-bromo-5-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-phenylindole-6-carbonyl]thiophen-3-yl]acetate
SMILESCCOC(=O)Cc1cc(C(=O)c2ccc3cc(-c4ccccc4)n(CCCCN4C(=O)c5ccccc5C4=O)c3c2)sc1Br
InChIInChI=1S/C35H29BrN2O5S/c1-2-43-31(39)21-25-20-30(44-33(25)36)32(40)24-15-14-23-18-28(22-10-4-3-5-11-22)37(29(23)19-24)16-8-9-17-38-34(41)26-12-6-7-13-27(26)35(38)42/h3-7,10-15,18-20H,2,8-9,16-17,21H2,1H3
InChIKeyLQFUMPPRLKBXGE-UHFFFAOYSA-N
MW669.60 g/mol
LogP7.55
Rot. Bonds11

About ethyl 2-[2-bromo-5-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-phenylindole-6-carbonyl]thiophen-3-yl]acetate

ethyl 2-[2-bromo-5-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-phenylindole-6-carbonyl]thiophen-3-yl]acetate (PubChem CID 67502223) has the molecular formula C35H29BrN2O5S and a molecular weight of 669.60 g/mol. Its IUPAC name is ethyl 2-[2-bromo-5-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-phenylindole-6-carbonyl]thiophen-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-bromo-5-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-phenylindole-6-carbonyl]thiophen-3-yl]acetate
PubChem CID67502223
Molecular FormulaC35H29BrN2O5S
Molecular Weight669.60 g/mol
Exact Mass668.10
IUPAC Nameethyl 2-[2-bromo-5-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-phenylindole-6-carbonyl]thiophen-3-yl]acetate
SMILESCCOC(=O)Cc1cc(C(=O)c2ccc3cc(-c4ccccc4)n(CCCCN4C(=O)c5ccccc5C4=O)c3c2)sc1Br
InChIInChI=1S/C35H29BrN2O5S/c1-2-43-31(39)21-25-20-30(44-33(25)36)32(40)24-15-14-23-18-28(22-10-4-3-5-11-22)37(29(23)19-24)16-8-9-17-38-34(41)26-12-6-7-13-27(26)35(38)42/h3-7,10-15,18-20H,2,8-9,16-17,21H2,1H3
InChIKeyLQFUMPPRLKBXGE-UHFFFAOYSA-N
XLogP7.55
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.60
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-6-[4-(2-ethoxy-2-oxoethyl)-5-(3-hydroxyphenyl)thiophene-2-carbonyl]indol-2-yl]benzoate
CID 67497144
2-[5-[1-(5-aminopentyl)-2-phenylindole-6-carbonyl]-2-phenylthiophen-3-yl]-N-hydroxyacetamide
CID 25221638
5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylic acid
CID 91394564
tert-butyl N-[4-[2-phenyl-6-(5-phenylthiophene-2-carbonyl)indol-1-yl]butyl]carbamate
CID 173158297
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
ethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate
CID 1438980
benzyl 4-[2-[4-[5-bromo-4-(2-ethoxy-2-oxoethyl)thiophene-2-carbonyl]-2-nitrophenyl]ethynyl]benzoate
CID 67496549
1-(3-ethoxypropyl)-2-methyl-5-(4-phenylphenyl)pyrrole-3-carboxamide
CID 3752316
ethyl 2-[5-(3-chlorobenzoyl)-2-(4-chlorophenyl)thiophen-3-yl]acetate
CID 73052443
ethyl 8-(1,3-dioxoisoindol-2-yl)-6-hydroxyoctanoate
CID 170886181
2-butylbenzo[de]isoquinoline-1,3-dione;4-phenylbenzoic acid
CID 118939053
ethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylfuro[3,2-b]pyrrole-5-carboxylate
CID 6487708

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-5-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-phenylindole-6-carbonyl]thiophen-3-yl]acetate?
The IUPAC name of ethyl 2-[2-bromo-5-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-phenylindole-6-carbonyl]thiophen-3-yl]acetate (CID 67502223) is ethyl 2-[2-bromo-5-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-phenylindole-6-carbonyl]thiophen-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-bromo-5-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-phenylindole-6-carbonyl]thiophen-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-bromo-5-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-phenylindole-6-carbonyl]thiophen-3-yl]acetate is CCOC(=O)Cc1cc(C(=O)c2ccc3cc(-c4ccccc4)n(CCCCN4C(=O)c5ccccc5C4=O)c3c2)sc1Br.
What is the InChIKey of ethyl 2-[2-bromo-5-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-phenylindole-6-carbonyl]thiophen-3-yl]acetate?
The InChIKey is LQFUMPPRLKBXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29BrN2O5S/c1-2-43-31(39)21-25-20-30(44-33(25)36)32(40)24-15-14-23-18-28(22-10-4-3-5-11-22)37(29(23)19-24)16-8-9-17-38-34(41)26-12-6-7-13-27(26)35(38)42/h3-7,10-15,18-20H,2,8-9,16-17,21H2,1H3.
What are the key properties of ethyl 2-[2-bromo-5-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-phenylindole-6-carbonyl]thiophen-3-yl]acetate?
ethyl 2-[2-bromo-5-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-phenylindole-6-carbonyl]thiophen-3-yl]acetate has a molecular weight of 669.60 g/mol, XLogP of 7.55, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-bromo-5-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-phenylindole-6-carbonyl]thiophen-3-yl]acetate is sourced from PubChem (CID 67502223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).