tert-butyl 2-[3-acetyl-5-bromo-6-[(4-methoxyphenyl)methoxy]indol-1-yl]acetate

C24H26BrNO5 — CID 140882311

IUPACtert-butyl 2-[3-acetyl-5-bromo-6-[(4-methoxyphenyl)methoxy]indol-1-yl]acetate
SMILESCOc1ccc(COc2cc3c(cc2Br)c(C(C)=O)cn3CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H26BrNO5/c1-15(27)19-12-26(13-23(28)31-24(2,3)4)21-11-22(20(25)10-18(19)21)30-14-16-6-8-17(29-5)9-7-16/h6-12H,13-14H2,1-5H3
InChIKeyOYPYABSVEGFLKH-UHFFFAOYSA-N
MW488.38 g/mol
LogP5.54
Rot. Bonds7

About tert-butyl 2-[3-acetyl-5-bromo-6-[(4-methoxyphenyl)methoxy]indol-1-yl]acetate

tert-butyl 2-[3-acetyl-5-bromo-6-[(4-methoxyphenyl)methoxy]indol-1-yl]acetate (PubChem CID 140882311) has the molecular formula C24H26BrNO5 and a molecular weight of 488.38 g/mol. Its IUPAC name is tert-butyl 2-[3-acetyl-5-bromo-6-[(4-methoxyphenyl)methoxy]indol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-acetyl-5-bromo-6-[(4-methoxyphenyl)methoxy]indol-1-yl]acetate
PubChem CID140882311
Molecular FormulaC24H26BrNO5
Molecular Weight488.38 g/mol
Exact Mass487.10
IUPAC Nametert-butyl 2-[3-acetyl-5-bromo-6-[(4-methoxyphenyl)methoxy]indol-1-yl]acetate
SMILESCOc1ccc(COc2cc3c(cc2Br)c(C(C)=O)cn3CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H26BrNO5/c1-15(27)19-12-26(13-23(28)31-24(2,3)4)21-11-22(20(25)10-18(19)21)30-14-16-6-8-17(29-5)9-7-16/h6-12H,13-14H2,1-5H3
InChIKeyOYPYABSVEGFLKH-UHFFFAOYSA-N
XLogP5.54
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.38
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[3-acetyl-5-bromo-6-[(4-methoxyphenyl)methoxy]indol-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[3-acetyl-6-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-b]pyridin-1-yl]acetate;tert-butyl 2-bromoacetate
CID 158378849
tert-butyl 2-(3-acetylindol-1-yl)acetate
CID 118322378
1-[2,4-bis[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 11280801
tert-butyl 6-methoxy-2,3-bis[(4-methoxyphenyl)methoxy]benzoate
CID 90090423
1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxoquinoline-3-carboxylic acid
CID 90373650
tert-butyl 3-iodo-6-[(4-methoxyphenyl)methoxy]indole-1-carboxylate
CID 177277556
1-[2-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 91863953
tert-butyl 2-(4-bromo-5-methoxy-2-oxo-1-pyridinyl)acetate
CID 121245841
1-[4,5-difluoro-2-[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 71248787
tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-pyridazin-4-ylindol-1-yl]acetate
CID 135179501
tert-butyl 6-bromo-7-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate
CID 134958000
tert-butyl 4-[3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-5-yl]piperazine-1-carboxylate
CID 118323541

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-acetyl-5-bromo-6-[(4-methoxyphenyl)methoxy]indol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-acetyl-5-bromo-6-[(4-methoxyphenyl)methoxy]indol-1-yl]acetate (CID 140882311) is tert-butyl 2-[3-acetyl-5-bromo-6-[(4-methoxyphenyl)methoxy]indol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-acetyl-5-bromo-6-[(4-methoxyphenyl)methoxy]indol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-acetyl-5-bromo-6-[(4-methoxyphenyl)methoxy]indol-1-yl]acetate is COc1ccc(COc2cc3c(cc2Br)c(C(C)=O)cn3CC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[3-acetyl-5-bromo-6-[(4-methoxyphenyl)methoxy]indol-1-yl]acetate?
The InChIKey is OYPYABSVEGFLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrNO5/c1-15(27)19-12-26(13-23(28)31-24(2,3)4)21-11-22(20(25)10-18(19)21)30-14-16-6-8-17(29-5)9-7-16/h6-12H,13-14H2,1-5H3.
What are the key properties of tert-butyl 2-[3-acetyl-5-bromo-6-[(4-methoxyphenyl)methoxy]indol-1-yl]acetate?
tert-butyl 2-[3-acetyl-5-bromo-6-[(4-methoxyphenyl)methoxy]indol-1-yl]acetate has a molecular weight of 488.38 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-acetyl-5-bromo-6-[(4-methoxyphenyl)methoxy]indol-1-yl]acetate is sourced from PubChem (CID 140882311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).