[(2S)-3-(7-bromo-1H-indol-3-yl)-1-ethoxy-1-oxopropan-2-yl]azanium bromide

C13H16Br2N2O2 — CID 160805144

IUPAC[(2S)-3-(7-bromo-1H-indol-3-yl)-1-ethoxy-1-oxopropan-2-yl]azanium bromide
SMILESCCOC(=O)[C@@H]([NH3+])Cc1c[nH]c2c(Br)cccc12.[Br-]
InChIInChI=1S/C13H15BrN2O2.BrH/c1-2-18-13(17)11(15)6-8-7-16-12-9(8)4-3-5-10(12)14;/h3-5,7,11,16H,2,6,15H2,1H3;1H/t11-;/m0./s1
InChIKeyCJDHSFUOUNTEAC-MERQFXBCSA-N
MW392.09 g/mol
LogP-1.35
Rot. Bonds4

About [(2S)-3-(7-bromo-1H-indol-3-yl)-1-ethoxy-1-oxopropan-2-yl]azanium bromide

[(2S)-3-(7-bromo-1H-indol-3-yl)-1-ethoxy-1-oxopropan-2-yl]azanium bromide (PubChem CID 160805144) has the molecular formula C13H16Br2N2O2 and a molecular weight of 392.09 g/mol. Its IUPAC name is [(2S)-3-(7-bromo-1H-indol-3-yl)-1-ethoxy-1-oxopropan-2-yl]azanium bromide.

Molecular Properties

Compound Name[(2S)-3-(7-bromo-1H-indol-3-yl)-1-ethoxy-1-oxopropan-2-yl]azanium bromide
PubChem CID160805144
Molecular FormulaC13H16Br2N2O2
Molecular Weight392.09 g/mol
Exact Mass389.96
IUPAC Name[(2S)-3-(7-bromo-1H-indol-3-yl)-1-ethoxy-1-oxopropan-2-yl]azanium bromide
SMILESCCOC(=O)[C@@H]([NH3+])Cc1c[nH]c2c(Br)cccc12.[Br-]
InChIInChI=1S/C13H15BrN2O2.BrH/c1-2-18-13(17)11(15)6-8-7-16-12-9(8)4-3-5-10(12)14;/h3-5,7,11,16H,2,6,15H2,1H3;1H/t11-;/m0./s1
InChIKeyCJDHSFUOUNTEAC-MERQFXBCSA-N
XLogP-1.35
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.09
LogP ≤ 5-1.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl (2S)-3-(7-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 16738402
(2S)-2-acetamido-3-(7-bromo-1H-indol-3-yl)propanoic acid
CID 11336314
3-amino-4-(7-bromo-1H-indol-3-yl)but-1-en-2-ol
CID 145142405
1-(7-bromo-1H-indol-3-yl)butan-1-one
CID 175665969
methyl N-[2-(7-bromo-1H-indol-3-yl)ethyl]carbamate
CID 25058616
(7-bromo-1H-indol-3-yl) carbamate
CID 175391103
7-bromo-3-(ethylsulfanylmethyl)-1H-indole
CID 117182045
ethyl 8-bromo-4,9-dioxo-1H-cyclohepta[b]pyridine-3-carboxylate
CID 13121315
7-bromo-3-[(4-methylphenoxy)methyl]-1H-indole
CID 117181960
2-[(7-bromo-1H-indol-3-yl)methoxy]phenol
CID 117181897
ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617475
ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 688583

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(7-bromo-1H-indol-3-yl)-1-ethoxy-1-oxopropan-2-yl]azanium bromide?
The IUPAC name of [(2S)-3-(7-bromo-1H-indol-3-yl)-1-ethoxy-1-oxopropan-2-yl]azanium bromide (CID 160805144) is [(2S)-3-(7-bromo-1H-indol-3-yl)-1-ethoxy-1-oxopropan-2-yl]azanium bromide.
What is the SMILES notation for [(2S)-3-(7-bromo-1H-indol-3-yl)-1-ethoxy-1-oxopropan-2-yl]azanium bromide?
The canonical SMILES for [(2S)-3-(7-bromo-1H-indol-3-yl)-1-ethoxy-1-oxopropan-2-yl]azanium bromide is CCOC(=O)[C@@H]([NH3+])Cc1c[nH]c2c(Br)cccc12.[Br-].
What is the InChIKey of [(2S)-3-(7-bromo-1H-indol-3-yl)-1-ethoxy-1-oxopropan-2-yl]azanium bromide?
The InChIKey is CJDHSFUOUNTEAC-MERQFXBCSA-N. The full InChI is InChI=1S/C13H15BrN2O2.BrH/c1-2-18-13(17)11(15)6-8-7-16-12-9(8)4-3-5-10(12)14;/h3-5,7,11,16H,2,6,15H2,1H3;1H/t11-;/m0./s1.
What are the key properties of [(2S)-3-(7-bromo-1H-indol-3-yl)-1-ethoxy-1-oxopropan-2-yl]azanium bromide?
[(2S)-3-(7-bromo-1H-indol-3-yl)-1-ethoxy-1-oxopropan-2-yl]azanium bromide has a molecular weight of 392.09 g/mol, XLogP of -1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(7-bromo-1H-indol-3-yl)-1-ethoxy-1-oxopropan-2-yl]azanium bromide is sourced from PubChem (CID 160805144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).