[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]azanium

C20H22BrN2O2+ — CID 9001640

IUPAC[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]azanium
SMILESCOc1ccc([C@@H](C)[NH2+][C@H](C)C(=O)c2c[nH]c3ccccc23)cc1Br
InChIInChI=1S/C20H21BrN2O2/c1-12(14-8-9-19(25-3)17(21)10-14)23-13(2)20(24)16-11-22-18-7-5-4-6-15(16)18/h4-13,22-23H,1-3H3/p+1/t12-,13-/m1/s1
InChIKeyGFWNVVBRAIFZAF-CHWSQXEVSA-O
MW402.31 g/mol
LogP3.83
Rot. Bonds6

About [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]azanium

[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]azanium (PubChem CID 9001640) has the molecular formula C20H22BrN2O2+ and a molecular weight of 402.31 g/mol. Its IUPAC name is [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]azanium
PubChem CID9001640
Molecular FormulaC20H22BrN2O2+
Molecular Weight402.31 g/mol
Exact Mass401.09
IUPAC Name[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]azanium
SMILESCOc1ccc([C@@H](C)[NH2+][C@H](C)C(=O)c2c[nH]c3ccccc23)cc1Br
InChIInChI=1S/C20H21BrN2O2/c1-12(14-8-9-19(25-3)17(21)10-14)23-13(2)20(24)16-11-22-18-7-5-4-6-15(16)18/h4-13,22-23H,1-3H3/p+1/t12-,13-/m1/s1
InChIKeyGFWNVVBRAIFZAF-CHWSQXEVSA-O
XLogP3.83
TPSA58.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.31
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]-[(1S)-1-(2-methoxyphenyl)ethyl]azanium
CID 9116558
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(1H-indol-3-yl)-2-oxoacetamide
CID 101138067
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 8013162
(2R)-1-(1H-indol-3-yl)-2-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-2-phenylethanone
CID 31443537
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate
CID 55325807
(2R)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 9362138
N-(5-acetamido-2-methoxyphenyl)-2-(1H-indol-3-yl)-2-oxoacetamide
CID 7117383
[(1S)-1-(furan-2-yl)ethyl]-[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]azanium
CID 9441387
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]azanium
CID 9001761
3-bromo-N-(1H-indol-3-ylmethylideneamino)-4-methoxybenzamide
CID 5153685
3-(3,4-dimethoxybenzoyl)-1H-quinolin-4-one
CID 53337347
(Z)-2-(5,6-dimethoxy-1H-indol-3-yl)-3-(1H-indol-3-yl)but-2-enedioic acid
CID 22410568

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]azanium?
The IUPAC name of [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]azanium (CID 9001640) is [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]azanium?
The canonical SMILES for [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]azanium is COc1ccc([C@@H](C)[NH2+][C@H](C)C(=O)c2c[nH]c3ccccc23)cc1Br.
What is the InChIKey of [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]azanium?
The InChIKey is GFWNVVBRAIFZAF-CHWSQXEVSA-O. The full InChI is InChI=1S/C20H21BrN2O2/c1-12(14-8-9-19(25-3)17(21)10-14)23-13(2)20(24)16-11-22-18-7-5-4-6-15(16)18/h4-13,22-23H,1-3H3/p+1/t12-,13-/m1/s1.
What are the key properties of [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]azanium?
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]azanium has a molecular weight of 402.31 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 9001640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).