(2R)-2-[(4-bromothiophen-2-yl)methylamino]-3-(1H-indol-3-yl)propanoic acid

C16H15BrN2O2S — CID 51997517

IUPAC(2R)-2-[(4-bromothiophen-2-yl)methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@@H](Cc1c[nH]c2ccccc12)NCc1cc(Br)cs1
InChIInChI=1S/C16H15BrN2O2S/c17-11-6-12(22-9-11)8-19-15(16(20)21)5-10-7-18-14-4-2-1-3-13(10)14/h1-4,6-7,9,15,18-19H,5,8H2,(H,20,21)/t15-/m1/s1
InChIKeyMNZDCRGQJZZYSX-OAHLLOKOSA-N
MW379.28 g/mol
LogP3.78
Rot. Bonds6

About (2R)-2-[(4-bromothiophen-2-yl)methylamino]-3-(1H-indol-3-yl)propanoic acid

(2R)-2-[(4-bromothiophen-2-yl)methylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 51997517) has the molecular formula C16H15BrN2O2S and a molecular weight of 379.28 g/mol. Its IUPAC name is (2R)-2-[(4-bromothiophen-2-yl)methylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-bromothiophen-2-yl)methylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID51997517
Molecular FormulaC16H15BrN2O2S
Molecular Weight379.28 g/mol
Exact Mass378.00
IUPAC Name(2R)-2-[(4-bromothiophen-2-yl)methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@@H](Cc1c[nH]c2ccccc12)NCc1cc(Br)cs1
InChIInChI=1S/C16H15BrN2O2S/c17-11-6-12(22-9-11)8-19-15(16(20)21)5-10-7-18-14-4-2-1-3-13(10)14/h1-4,6-7,9,15,18-19H,5,8H2,(H,20,21)/t15-/m1/s1
InChIKeyMNZDCRGQJZZYSX-OAHLLOKOSA-N
XLogP3.78
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-2-(1H-indol-3-yl)acetamide
CID 47250258
(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid
CID 11483261
(2R)-2-[(4-fluorophenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987410
(2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid
CID 175532866
2-(2-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
CID 75310465
3-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 68812625
(2R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987730
(2R)-3-(1H-indol-3-yl)-2-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethylamino)propanoic acid
CID 167898826
(2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoic acid
CID 51997757
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
2-[(5-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride
CID 17158740
(2S)-2-[(5-bromo-3-methoxy-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 29228172

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromothiophen-2-yl)methylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-[(4-bromothiophen-2-yl)methylamino]-3-(1H-indol-3-yl)propanoic acid (CID 51997517) is (2R)-2-[(4-bromothiophen-2-yl)methylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[(4-bromothiophen-2-yl)methylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-[(4-bromothiophen-2-yl)methylamino]-3-(1H-indol-3-yl)propanoic acid is O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NCc1cc(Br)cs1.
What is the InChIKey of (2R)-2-[(4-bromothiophen-2-yl)methylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is MNZDCRGQJZZYSX-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H15BrN2O2S/c17-11-6-12(22-9-11)8-19-15(16(20)21)5-10-7-18-14-4-2-1-3-13(10)14/h1-4,6-7,9,15,18-19H,5,8H2,(H,20,21)/t15-/m1/s1.
What are the key properties of (2R)-2-[(4-bromothiophen-2-yl)methylamino]-3-(1H-indol-3-yl)propanoic acid?
(2R)-2-[(4-bromothiophen-2-yl)methylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 379.28 g/mol, XLogP of 3.78, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-bromothiophen-2-yl)methylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 51997517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).