methyl 6-bromo-3-[2-ethoxy-1-(4-methoxyanilino)-2-oxoethyl]-1H-indole-5-carboxylate

C21H21BrN2O5 — CID 135055465

IUPACmethyl 6-bromo-3-[2-ethoxy-1-(4-methoxyanilino)-2-oxoethyl]-1H-indole-5-carboxylate
SMILESCCOC(=O)C(Nc1ccc(OC)cc1)c1c[nH]c2cc(Br)c(C(=O)OC)cc12
InChIInChI=1S/C21H21BrN2O5/c1-4-29-21(26)19(24-12-5-7-13(27-2)8-6-12)16-11-23-18-10-17(22)15(9-14(16)18)20(25)28-3/h5-11,19,23-24H,4H2,1-3H3
InChIKeyBKWVNNLFFMRJEM-UHFFFAOYSA-N
MW461.31 g/mol
LogP4.44
Rot. Bonds7

About methyl 6-bromo-3-[2-ethoxy-1-(4-methoxyanilino)-2-oxoethyl]-1H-indole-5-carboxylate

methyl 6-bromo-3-[2-ethoxy-1-(4-methoxyanilino)-2-oxoethyl]-1H-indole-5-carboxylate (PubChem CID 135055465) has the molecular formula C21H21BrN2O5 and a molecular weight of 461.31 g/mol. Its IUPAC name is methyl 6-bromo-3-[2-ethoxy-1-(4-methoxyanilino)-2-oxoethyl]-1H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-3-[2-ethoxy-1-(4-methoxyanilino)-2-oxoethyl]-1H-indole-5-carboxylate
PubChem CID135055465
Molecular FormulaC21H21BrN2O5
Molecular Weight461.31 g/mol
Exact Mass460.06
IUPAC Namemethyl 6-bromo-3-[2-ethoxy-1-(4-methoxyanilino)-2-oxoethyl]-1H-indole-5-carboxylate
SMILESCCOC(=O)C(Nc1ccc(OC)cc1)c1c[nH]c2cc(Br)c(C(=O)OC)cc12
InChIInChI=1S/C21H21BrN2O5/c1-4-29-21(26)19(24-12-5-7-13(27-2)8-6-12)16-11-23-18-10-17(22)15(9-14(16)18)20(25)28-3/h5-11,19,23-24H,4H2,1-3H3
InChIKeyBKWVNNLFFMRJEM-UHFFFAOYSA-N
XLogP4.44
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.31
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze methyl 6-bromo-3-[2-ethoxy-1-(4-methoxyanilino)-2-oxoethyl]-1H-indole-5-carboxylate with MolForge

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Related Compounds

3-{4-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-butyl}-1H-indole-5-carboxylic acid methyl ester
CID 11247206
ethyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate
CID 90306832
methyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate
CID 118118794
propyl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate
CID 118118795
(S)-2-Benzoylamino-3-(1H-indol-3-yl)-propionic acid 3-methoxy-benzyl ester
CID 10025594
propan-2-yl 5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylate
CID 118118796
2-phenoxybenzoyltryptophan derivative, R1C1
CID 44176142
(S)-2-(2-Bromo-benzoylamino)-3-(5-methoxy-1H-indol-3-yl)-propionic acid
CID 44264648
(S)-2-(2-Bromo-5-methoxy-benzoylamino)-3-(1H-indol-3-yl)-propionic acid
CID 44305160
ethyl 2-[[2-(5-methoxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate
CID 14541514
[(1S,2S)-2-[[4-(4-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]cyclopropyl]-(3-methoxyphenyl)methanone
CID 44530534
ethyl (2S)-2-[[2-(5-methoxy-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate
CID 14541515

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-3-[2-ethoxy-1-(4-methoxyanilino)-2-oxoethyl]-1H-indole-5-carboxylate?
The IUPAC name of methyl 6-bromo-3-[2-ethoxy-1-(4-methoxyanilino)-2-oxoethyl]-1H-indole-5-carboxylate (CID 135055465) is methyl 6-bromo-3-[2-ethoxy-1-(4-methoxyanilino)-2-oxoethyl]-1H-indole-5-carboxylate.
What is the SMILES notation for methyl 6-bromo-3-[2-ethoxy-1-(4-methoxyanilino)-2-oxoethyl]-1H-indole-5-carboxylate?
The canonical SMILES for methyl 6-bromo-3-[2-ethoxy-1-(4-methoxyanilino)-2-oxoethyl]-1H-indole-5-carboxylate is CCOC(=O)C(Nc1ccc(OC)cc1)c1c[nH]c2cc(Br)c(C(=O)OC)cc12.
What is the InChIKey of methyl 6-bromo-3-[2-ethoxy-1-(4-methoxyanilino)-2-oxoethyl]-1H-indole-5-carboxylate?
The InChIKey is BKWVNNLFFMRJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O5/c1-4-29-21(26)19(24-12-5-7-13(27-2)8-6-12)16-11-23-18-10-17(22)15(9-14(16)18)20(25)28-3/h5-11,19,23-24H,4H2,1-3H3.
What are the key properties of methyl 6-bromo-3-[2-ethoxy-1-(4-methoxyanilino)-2-oxoethyl]-1H-indole-5-carboxylate?
methyl 6-bromo-3-[2-ethoxy-1-(4-methoxyanilino)-2-oxoethyl]-1H-indole-5-carboxylate has a molecular weight of 461.31 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-3-[2-ethoxy-1-(4-methoxyanilino)-2-oxoethyl]-1H-indole-5-carboxylate is sourced from PubChem (CID 135055465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).