(E)-but-2-enedioic acid;(2S)-1-(6-chloro-5-fluoroindol-1-yl)propan-2-amine

C15H16ClFN2O4 — CID 6446435

IUPAC(E)-but-2-enedioic acid;(2S)-1-(6-chloro-5-fluoroindol-1-yl)propan-2-amine
SMILESC[C@H](N)Cn1ccc2cc(F)c(Cl)cc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C11H12ClFN2.C4H4O4/c1-7(14)6-15-3-2-8-4-10(13)9(12)5-11(8)15;5-3(6)1-2-4(7)8/h2-5,7H,6,14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t7-;/m0./s1
InChIKeyCEPHEXXZGQBXGT-XZTIXWOLSA-N
MW342.75 g/mol
LogP2.49
Rot. Bonds4

About (E)-but-2-enedioic acid;(2S)-1-(6-chloro-5-fluoroindol-1-yl)propan-2-amine

(E)-but-2-enedioic acid;(2S)-1-(6-chloro-5-fluoroindol-1-yl)propan-2-amine (PubChem CID 6446435) has the molecular formula C15H16ClFN2O4 and a molecular weight of 342.75 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(2S)-1-(6-chloro-5-fluoroindol-1-yl)propan-2-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(2S)-1-(6-chloro-5-fluoroindol-1-yl)propan-2-amine
PubChem CID6446435
Molecular FormulaC15H16ClFN2O4
Molecular Weight342.75 g/mol
Exact Mass342.08
IUPAC Name(E)-but-2-enedioic acid;(2S)-1-(6-chloro-5-fluoroindol-1-yl)propan-2-amine
SMILESC[C@H](N)Cn1ccc2cc(F)c(Cl)cc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C11H12ClFN2.C4H4O4/c1-7(14)6-15-3-2-8-4-10(13)9(12)5-11(8)15;5-3(6)1-2-4(7)8/h2-5,7H,6,14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t7-;/m0./s1
InChIKeyCEPHEXXZGQBXGT-XZTIXWOLSA-N
XLogP2.49
TPSA105.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.75
LogP ≤ 52.49
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

(S)-1-(6-chloro-5-fluoro-1H-indol-1-yl)propan-2-amine
CID 3045227
(R)-1-(6-chloro-5-fluoro-1H-indol-1-yl)propan-2-amine
CID 5745501
3-(6-chloro-1H-indol-1-yl)propanoic acid
CID 43163556
(2S)-1-(4-chloro-5-fluoroindol-1-yl)propan-2-amine
CID 10704473
(2R)-1-(4-chloro-5-fluoroindol-1-yl)propan-2-amine
CID 10823155
1-(6-Chloro-5-fluoro-1-indolyl)-2-propanamine
CID 5191289
(E)-but-2-enedioic acid;2-(7-fluoroindol-1-yl)-N,N-dimethylethanamine
CID 155512124
(E)-but-2-enedioic acid;2-indol-1-yl-N,N-dimethylethanamine
CID 155522411
(E)-but-2-enedioic acid;2-(6-fluoroindol-1-yl)-N,N-dimethylethanamine
CID 155536894
(E)-but-2-enedioic acid;2-(5-fluoroindol-1-yl)-N,N-dimethylethanamine
CID 155551359
(E)-but-2-enedioic acid;2-(4-fluoroindol-1-yl)-N,N-dimethylethanamine
CID 155555331
(Z)-3-(4-chloro-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid
CID 90668181

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(2S)-1-(6-chloro-5-fluoroindol-1-yl)propan-2-amine?
The IUPAC name of (E)-but-2-enedioic acid;(2S)-1-(6-chloro-5-fluoroindol-1-yl)propan-2-amine (CID 6446435) is (E)-but-2-enedioic acid;(2S)-1-(6-chloro-5-fluoroindol-1-yl)propan-2-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;(2S)-1-(6-chloro-5-fluoroindol-1-yl)propan-2-amine?
The canonical SMILES for (E)-but-2-enedioic acid;(2S)-1-(6-chloro-5-fluoroindol-1-yl)propan-2-amine is C[C@H](N)Cn1ccc2cc(F)c(Cl)cc21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(2S)-1-(6-chloro-5-fluoroindol-1-yl)propan-2-amine?
The InChIKey is CEPHEXXZGQBXGT-XZTIXWOLSA-N. The full InChI is InChI=1S/C11H12ClFN2.C4H4O4/c1-7(14)6-15-3-2-8-4-10(13)9(12)5-11(8)15;5-3(6)1-2-4(7)8/h2-5,7H,6,14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t7-;/m0./s1.
What are the key properties of (E)-but-2-enedioic acid;(2S)-1-(6-chloro-5-fluoroindol-1-yl)propan-2-amine?
(E)-but-2-enedioic acid;(2S)-1-(6-chloro-5-fluoroindol-1-yl)propan-2-amine has a molecular weight of 342.75 g/mol, XLogP of 2.49, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;(2S)-1-(6-chloro-5-fluoroindol-1-yl)propan-2-amine is sourced from PubChem (CID 6446435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).