(2S)-1-(6-bromo-2,3-dihydroindol-1-yl)propan-2-amine;(E)-but-2-enedioic acid

C15H19BrN2O4 — CID 23640916

IUPAC(2S)-1-(6-bromo-2,3-dihydroindol-1-yl)propan-2-amine;(E)-but-2-enedioic acid
SMILESC[C@H](N)CN1CCc2ccc(Br)cc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C11H15BrN2.C4H4O4/c1-8(13)7-14-5-4-9-2-3-10(12)6-11(9)14;5-3(6)1-2-4(7)8/h2-3,6,8H,4-5,7,13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t8-;/m0./s1
InChIKeyMMJHOVSNKVPKSY-LOOJJACZSA-N
MW371.23 g/mol
LogP1.87
Rot. Bonds4

About (2S)-1-(6-bromo-2,3-dihydroindol-1-yl)propan-2-amine;(E)-but-2-enedioic acid

(2S)-1-(6-bromo-2,3-dihydroindol-1-yl)propan-2-amine;(E)-but-2-enedioic acid (PubChem CID 23640916) has the molecular formula C15H19BrN2O4 and a molecular weight of 371.23 g/mol. Its IUPAC name is (2S)-1-(6-bromo-2,3-dihydroindol-1-yl)propan-2-amine;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name(2S)-1-(6-bromo-2,3-dihydroindol-1-yl)propan-2-amine;(E)-but-2-enedioic acid
PubChem CID23640916
Molecular FormulaC15H19BrN2O4
Molecular Weight371.23 g/mol
Exact Mass370.05
IUPAC Name(2S)-1-(6-bromo-2,3-dihydroindol-1-yl)propan-2-amine;(E)-but-2-enedioic acid
SMILESC[C@H](N)CN1CCc2ccc(Br)cc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C11H15BrN2.C4H4O4/c1-8(13)7-14-5-4-9-2-3-10(12)6-11(9)14;5-3(6)1-2-4(7)8/h2-3,6,8H,4-5,7,13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t8-;/m0./s1
InChIKeyMMJHOVSNKVPKSY-LOOJJACZSA-N
XLogP1.87
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(6-bromo-2,3-dihydroindol-1-yl)propan-2-amine
CID 18735337
but-2-enedioic acid;(2S)-1-(6-morpholin-4-yl-2,3-dihydroindol-1-yl)propan-2-amine
CID 70159458
4-[1-[(2S)-2-aminopropyl]-2,3-dihydroindol-6-yl]thian-4-ol;but-2-enedioic acid
CID 70160472
but-2-enedioic acid;1-(2,3,7,8-tetrahydrothieno[2,3-g]indol-1-yl)propan-2-amine
CID 70123978
but-2-enedioic acid;(2S)-1-(2,3,7,8-tetrahydro-[1,4]dioxino[2,3-g]indol-9-yl)propan-2-amine
CID 69207488
2-amino-1-(6-bromo-2,3-dihydroindol-1-yl)-3-methylpentan-1-one
CID 119785536
N-[1-(6-bromo-2,3-dihydroindol-1-yl)propan-2-yl]-3-methylbutan-1-amine
CID 18735361
2-(6-bromo-2,3-dihydroindol-1-yl)ethanamine
CID 22612698
6-bromo-2,3-dihydroindole-1-carboxylic acid
CID 118865239
azane;but-2-enedioic acid;6-chloro-1-propyl-2,3-dihydroindole
CID 70160075
1-(6-bromo-3-ethylindazol-1-yl)propan-2-amine;but-2-enedioic acid
CID 70186161
(2S)-2-amino-1-(5-bromo-2,3-dihydroindol-1-yl)propan-1-one
CID 119280335

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(6-bromo-2,3-dihydroindol-1-yl)propan-2-amine;(E)-but-2-enedioic acid?
The IUPAC name of (2S)-1-(6-bromo-2,3-dihydroindol-1-yl)propan-2-amine;(E)-but-2-enedioic acid (CID 23640916) is (2S)-1-(6-bromo-2,3-dihydroindol-1-yl)propan-2-amine;(E)-but-2-enedioic acid.
What is the SMILES notation for (2S)-1-(6-bromo-2,3-dihydroindol-1-yl)propan-2-amine;(E)-but-2-enedioic acid?
The canonical SMILES for (2S)-1-(6-bromo-2,3-dihydroindol-1-yl)propan-2-amine;(E)-but-2-enedioic acid is C[C@H](N)CN1CCc2ccc(Br)cc21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (2S)-1-(6-bromo-2,3-dihydroindol-1-yl)propan-2-amine;(E)-but-2-enedioic acid?
The InChIKey is MMJHOVSNKVPKSY-LOOJJACZSA-N. The full InChI is InChI=1S/C11H15BrN2.C4H4O4/c1-8(13)7-14-5-4-9-2-3-10(12)6-11(9)14;5-3(6)1-2-4(7)8/h2-3,6,8H,4-5,7,13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t8-;/m0./s1.
What are the key properties of (2S)-1-(6-bromo-2,3-dihydroindol-1-yl)propan-2-amine;(E)-but-2-enedioic acid?
(2S)-1-(6-bromo-2,3-dihydroindol-1-yl)propan-2-amine;(E)-but-2-enedioic acid has a molecular weight of 371.23 g/mol, XLogP of 1.87, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(6-bromo-2,3-dihydroindol-1-yl)propan-2-amine;(E)-but-2-enedioic acid is sourced from PubChem (CID 23640916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).