methyl 1-[2-amino-3-(4-methoxyphenyl)propoxy]-7-bromoindole-2-carboxylate

C20H21BrN2O4 — CID 141319959

IUPACmethyl 1-[2-amino-3-(4-methoxyphenyl)propoxy]-7-bromoindole-2-carboxylate
SMILESCOC(=O)c1cc2cccc(Br)c2n1OCC(N)Cc1ccc(OC)cc1
InChIInChI=1S/C20H21BrN2O4/c1-25-16-8-6-13(7-9-16)10-15(22)12-27-23-18(20(24)26-2)11-14-4-3-5-17(21)19(14)23/h3-9,11,15H,10,12,22H2,1-2H3
InChIKeyIQSLJIPCMZWWJE-UHFFFAOYSA-N
MW433.30 g/mol
LogP3.20
Rot. Bonds7

About methyl 1-[2-amino-3-(4-methoxyphenyl)propoxy]-7-bromoindole-2-carboxylate

methyl 1-[2-amino-3-(4-methoxyphenyl)propoxy]-7-bromoindole-2-carboxylate (PubChem CID 141319959) has the molecular formula C20H21BrN2O4 and a molecular weight of 433.30 g/mol. Its IUPAC name is methyl 1-[2-amino-3-(4-methoxyphenyl)propoxy]-7-bromoindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-amino-3-(4-methoxyphenyl)propoxy]-7-bromoindole-2-carboxylate
PubChem CID141319959
Molecular FormulaC20H21BrN2O4
Molecular Weight433.30 g/mol
Exact Mass432.07
IUPAC Namemethyl 1-[2-amino-3-(4-methoxyphenyl)propoxy]-7-bromoindole-2-carboxylate
SMILESCOC(=O)c1cc2cccc(Br)c2n1OCC(N)Cc1ccc(OC)cc1
InChIInChI=1S/C20H21BrN2O4/c1-25-16-8-6-13(7-9-16)10-15(22)12-27-23-18(20(24)26-2)11-14-4-3-5-17(21)19(14)23/h3-9,11,15H,10,12,22H2,1-2H3
InChIKeyIQSLJIPCMZWWJE-UHFFFAOYSA-N
XLogP3.20
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 7-bromo-1-[(4-methoxyphenyl)methyl]indole-2-carboxylate
CID 178180601
2-amino-3-(4-methoxyphenyl)propan-1-ol
CID 14412118
(2S)-2-amino-3-(4-methoxyphenyl)propan-1-ol
CID 11788635
1-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-amine
CID 18711783
(2S)-1-chloro-3-(4-methoxyphenyl)propan-2-amine
CID 89360253
(2S)-2-amino-3-(4-methoxyphenyl)propan-1-ol;hydrochloride
CID 131875869
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
methyl 2-amino-3-(4-methoxyphenyl)propanoate chloride
CID 162332781
methyl 3-amino-2-[(4-methoxyphenyl)methyl]-3-oxopropanoate
CID 174993577
1-(4-bromophenyl)-3-(3-methoxyphenyl)propan-2-amine
CID 61263481
methyl (2S)-2-amino-3-(6-methoxynaphthalen-2-yl)propanoate
CID 171238349
2-(2-bromophenyl)-3-(4-methoxyphenyl)propanoic acid
CID 79439722

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-amino-3-(4-methoxyphenyl)propoxy]-7-bromoindole-2-carboxylate?
The IUPAC name of methyl 1-[2-amino-3-(4-methoxyphenyl)propoxy]-7-bromoindole-2-carboxylate (CID 141319959) is methyl 1-[2-amino-3-(4-methoxyphenyl)propoxy]-7-bromoindole-2-carboxylate.
What is the SMILES notation for methyl 1-[2-amino-3-(4-methoxyphenyl)propoxy]-7-bromoindole-2-carboxylate?
The canonical SMILES for methyl 1-[2-amino-3-(4-methoxyphenyl)propoxy]-7-bromoindole-2-carboxylate is COC(=O)c1cc2cccc(Br)c2n1OCC(N)Cc1ccc(OC)cc1.
What is the InChIKey of methyl 1-[2-amino-3-(4-methoxyphenyl)propoxy]-7-bromoindole-2-carboxylate?
The InChIKey is IQSLJIPCMZWWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O4/c1-25-16-8-6-13(7-9-16)10-15(22)12-27-23-18(20(24)26-2)11-14-4-3-5-17(21)19(14)23/h3-9,11,15H,10,12,22H2,1-2H3.
What are the key properties of methyl 1-[2-amino-3-(4-methoxyphenyl)propoxy]-7-bromoindole-2-carboxylate?
methyl 1-[2-amino-3-(4-methoxyphenyl)propoxy]-7-bromoindole-2-carboxylate has a molecular weight of 433.30 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-amino-3-(4-methoxyphenyl)propoxy]-7-bromoindole-2-carboxylate is sourced from PubChem (CID 141319959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).