methyl (2R)-1-[2-(4-bromophenoxy)acetyl]-2,3-dihydroindole-2-carboxylate

C18H16BrNO4 — CID 52504702

IUPACmethyl (2R)-1-[2-(4-bromophenoxy)acetyl]-2,3-dihydroindole-2-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccccc2N1C(=O)COc1ccc(Br)cc1
InChIInChI=1S/C18H16BrNO4/c1-23-18(22)16-10-12-4-2-3-5-15(12)20(16)17(21)11-24-14-8-6-13(19)7-9-14/h2-9,16H,10-11H2,1H3/t16-/m1/s1
InChIKeyIKPVQAFFIYHPPI-MRXNPFEDSA-N
MW390.23 g/mol
LogP2.96
Rot. Bonds4

About methyl (2R)-1-[2-(4-bromophenoxy)acetyl]-2,3-dihydroindole-2-carboxylate

methyl (2R)-1-[2-(4-bromophenoxy)acetyl]-2,3-dihydroindole-2-carboxylate (PubChem CID 52504702) has the molecular formula C18H16BrNO4 and a molecular weight of 390.23 g/mol. Its IUPAC name is methyl (2R)-1-[2-(4-bromophenoxy)acetyl]-2,3-dihydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-[2-(4-bromophenoxy)acetyl]-2,3-dihydroindole-2-carboxylate
PubChem CID52504702
Molecular FormulaC18H16BrNO4
Molecular Weight390.23 g/mol
Exact Mass389.03
IUPAC Namemethyl (2R)-1-[2-(4-bromophenoxy)acetyl]-2,3-dihydroindole-2-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccccc2N1C(=O)COc1ccc(Br)cc1
InChIInChI=1S/C18H16BrNO4/c1-23-18(22)16-10-12-4-2-3-5-15(12)20(16)17(21)11-24-14-8-6-13(19)7-9-14/h2-9,16H,10-11H2,1H3/t16-/m1/s1
InChIKeyIKPVQAFFIYHPPI-MRXNPFEDSA-N
XLogP2.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[2-(4-ethoxyphenoxy)acetyl]-N-methyl-2,3-dihydroindole-2-carboxamide
CID 41428952
methyl (2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylate;hydrate
CID 86585807
(2R)-N-methyl-1-(2-naphthalen-2-yloxyacetyl)-2,3-dihydroindole-2-carboxamide
CID 41428946
(2S)-N-ethyl-1-(2-naphthalen-2-yloxyacetyl)-2,3-dihydroindole-2-carboxamide
CID 41429074
2-(4-aminophenoxy)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 61027527
methyl 1-[4-(2-methylphenoxy)butanoyl]-2,3-dihydroindole-2-carboxylate
CID 56548494
5-bromo-1-[2-(4-fluorophenoxy)acetyl]-N-methyl-2,3-dihydroindole-2-carboxamide
CID 122192216
methyl (2R)-1-(4-methoxycarbonylbenzoyl)-2,3-dihydroindole-2-carboxylate
CID 95593895
1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate
CID 7169783
1-[2-(2-methoxyethoxy)acetyl]-2,3-dihydroindole-2-carboxylic acid
CID 43359821
2-(7-methoxynaphthalen-2-yl)oxy-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 7652721
methyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydroindole-2-carboxylate
CID 56801777

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[2-(4-bromophenoxy)acetyl]-2,3-dihydroindole-2-carboxylate?
The IUPAC name of methyl (2R)-1-[2-(4-bromophenoxy)acetyl]-2,3-dihydroindole-2-carboxylate (CID 52504702) is methyl (2R)-1-[2-(4-bromophenoxy)acetyl]-2,3-dihydroindole-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-[2-(4-bromophenoxy)acetyl]-2,3-dihydroindole-2-carboxylate?
The canonical SMILES for methyl (2R)-1-[2-(4-bromophenoxy)acetyl]-2,3-dihydroindole-2-carboxylate is COC(=O)[C@H]1Cc2ccccc2N1C(=O)COc1ccc(Br)cc1.
What is the InChIKey of methyl (2R)-1-[2-(4-bromophenoxy)acetyl]-2,3-dihydroindole-2-carboxylate?
The InChIKey is IKPVQAFFIYHPPI-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H16BrNO4/c1-23-18(22)16-10-12-4-2-3-5-15(12)20(16)17(21)11-24-14-8-6-13(19)7-9-14/h2-9,16H,10-11H2,1H3/t16-/m1/s1.
What are the key properties of methyl (2R)-1-[2-(4-bromophenoxy)acetyl]-2,3-dihydroindole-2-carboxylate?
methyl (2R)-1-[2-(4-bromophenoxy)acetyl]-2,3-dihydroindole-2-carboxylate has a molecular weight of 390.23 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-[2-(4-bromophenoxy)acetyl]-2,3-dihydroindole-2-carboxylate is sourced from PubChem (CID 52504702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).