3-[(6-bromo-1H-indole-2-carbonyl)-ethylamino]propanoic acid

C14H15BrN2O3 — CID 119191208

IUPAC3-[(6-bromo-1H-indole-2-carbonyl)-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1cc2ccc(Br)cc2[nH]1
InChIInChI=1S/C14H15BrN2O3/c1-2-17(6-5-13(18)19)14(20)12-7-9-3-4-10(15)8-11(9)16-12/h3-4,7-8,16H,2,5-6H2,1H3,(H,18,19)
InChIKeyKWZKCBRBPSXMKV-UHFFFAOYSA-N
MW339.19 g/mol
LogP2.87
Rot. Bonds5

About 3-[(6-bromo-1H-indole-2-carbonyl)-ethylamino]propanoic acid

3-[(6-bromo-1H-indole-2-carbonyl)-ethylamino]propanoic acid (PubChem CID 119191208) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is 3-[(6-bromo-1H-indole-2-carbonyl)-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[(6-bromo-1H-indole-2-carbonyl)-ethylamino]propanoic acid
PubChem CID119191208
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Name3-[(6-bromo-1H-indole-2-carbonyl)-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1cc2ccc(Br)cc2[nH]1
InChIInChI=1S/C14H15BrN2O3/c1-2-17(6-5-13(18)19)14(20)12-7-9-3-4-10(15)8-11(9)16-12/h3-4,7-8,16H,2,5-6H2,1H3,(H,18,19)
InChIKeyKWZKCBRBPSXMKV-UHFFFAOYSA-N
XLogP2.87
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-bromo-N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-1H-indole-2-carboxamide
CID 55556743
5-bromo-N,N-diethyl-1H-indole-2-carboxamide
CID 46555997
2-[(6-bromo-1H-indole-2-carbonyl)-butan-2-ylamino]acetic acid
CID 119955170
2-[ethyl-(6-methyl-1H-indole-2-carbonyl)amino]acetic acid
CID 119205851
3-[(4-bromobenzoyl)-ethylamino]propanoic acid
CID 61007317
3-[(4-bromo-2-methylbenzoyl)-ethylamino]propanoic acid
CID 54898490
6-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1H-indole-2-carboxamide
CID 46566572
5-bromo-N-ethyl-N-(2-hydroxy-2-methylpropyl)-1H-indole-2-carboxamide
CID 111596618
1-(6-bromo-1H-indol-2-yl)hexan-1-one
CID 158524896
6-bromo-N-[(E)-pent-3-enyl]-1H-indole-2-carboxamide
CID 86953104
6-bromo-N-(3-hydroxypropyl)-1H-indole-2-carboxamide
CID 78854248
3-[[4-(diethylcarbamoyl)benzoyl]-ethylamino]propanoic acid
CID 120685979

Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-1H-indole-2-carbonyl)-ethylamino]propanoic acid?
The IUPAC name of 3-[(6-bromo-1H-indole-2-carbonyl)-ethylamino]propanoic acid (CID 119191208) is 3-[(6-bromo-1H-indole-2-carbonyl)-ethylamino]propanoic acid.
What is the SMILES notation for 3-[(6-bromo-1H-indole-2-carbonyl)-ethylamino]propanoic acid?
The canonical SMILES for 3-[(6-bromo-1H-indole-2-carbonyl)-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)c1cc2ccc(Br)cc2[nH]1.
What is the InChIKey of 3-[(6-bromo-1H-indole-2-carbonyl)-ethylamino]propanoic acid?
The InChIKey is KWZKCBRBPSXMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-2-17(6-5-13(18)19)14(20)12-7-9-3-4-10(15)8-11(9)16-12/h3-4,7-8,16H,2,5-6H2,1H3,(H,18,19).
What are the key properties of 3-[(6-bromo-1H-indole-2-carbonyl)-ethylamino]propanoic acid?
3-[(6-bromo-1H-indole-2-carbonyl)-ethylamino]propanoic acid has a molecular weight of 339.19 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-1H-indole-2-carbonyl)-ethylamino]propanoic acid is sourced from PubChem (CID 119191208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).