(E)-but-2-enedioic acid;(2S)-1-(6-chloro-3-ethyl-5-fluoroindol-1-yl)propan-2-amine

C17H20ClFN2O4 — CID 67737696

IUPAC(E)-but-2-enedioic acid;(2S)-1-(6-chloro-3-ethyl-5-fluoroindol-1-yl)propan-2-amine
SMILESCCc1cn(C[C@H](C)N)c2cc(Cl)c(F)cc12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C13H16ClFN2.C4H4O4/c1-3-9-7-17(6-8(2)16)13-5-11(14)12(15)4-10(9)13;5-3(6)1-2-4(7)8/h4-5,7-8H,3,6,16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t8-;/m0./s1
InChIKeyYAUAXOUNWGIWFN-LOOJJACZSA-N
MW370.81 g/mol
LogP3.06
Rot. Bonds5

About (E)-but-2-enedioic acid;(2S)-1-(6-chloro-3-ethyl-5-fluoroindol-1-yl)propan-2-amine

(E)-but-2-enedioic acid;(2S)-1-(6-chloro-3-ethyl-5-fluoroindol-1-yl)propan-2-amine (PubChem CID 67737696) has the molecular formula C17H20ClFN2O4 and a molecular weight of 370.81 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(2S)-1-(6-chloro-3-ethyl-5-fluoroindol-1-yl)propan-2-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(2S)-1-(6-chloro-3-ethyl-5-fluoroindol-1-yl)propan-2-amine
PubChem CID67737696
Molecular FormulaC17H20ClFN2O4
Molecular Weight370.81 g/mol
Exact Mass370.11
IUPAC Name(E)-but-2-enedioic acid;(2S)-1-(6-chloro-3-ethyl-5-fluoroindol-1-yl)propan-2-amine
SMILESCCc1cn(C[C@H](C)N)c2cc(Cl)c(F)cc12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C13H16ClFN2.C4H4O4/c1-3-9-7-17(6-8(2)16)13-5-11(14)12(15)4-10(9)13;5-3(6)1-2-4(7)8/h4-5,7-8H,3,6,16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t8-;/m0./s1
InChIKeyYAUAXOUNWGIWFN-LOOJJACZSA-N
XLogP3.06
TPSA105.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.81
LogP ≤ 53.06
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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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(2S)-1-(6-chloro-3-ethyl-5-fluoroindol-1-yl)propan-2-amine?
The IUPAC name of (E)-but-2-enedioic acid;(2S)-1-(6-chloro-3-ethyl-5-fluoroindol-1-yl)propan-2-amine (CID 67737696) is (E)-but-2-enedioic acid;(2S)-1-(6-chloro-3-ethyl-5-fluoroindol-1-yl)propan-2-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;(2S)-1-(6-chloro-3-ethyl-5-fluoroindol-1-yl)propan-2-amine?
The canonical SMILES for (E)-but-2-enedioic acid;(2S)-1-(6-chloro-3-ethyl-5-fluoroindol-1-yl)propan-2-amine is CCc1cn(C[C@H](C)N)c2cc(Cl)c(F)cc12.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(2S)-1-(6-chloro-3-ethyl-5-fluoroindol-1-yl)propan-2-amine?
The InChIKey is YAUAXOUNWGIWFN-LOOJJACZSA-N. The full InChI is InChI=1S/C13H16ClFN2.C4H4O4/c1-3-9-7-17(6-8(2)16)13-5-11(14)12(15)4-10(9)13;5-3(6)1-2-4(7)8/h4-5,7-8H,3,6,16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t8-;/m0./s1.
What are the key properties of (E)-but-2-enedioic acid;(2S)-1-(6-chloro-3-ethyl-5-fluoroindol-1-yl)propan-2-amine?
(E)-but-2-enedioic acid;(2S)-1-(6-chloro-3-ethyl-5-fluoroindol-1-yl)propan-2-amine has a molecular weight of 370.81 g/mol, XLogP of 3.06, 5 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-3-ethyl-5-fluoroindol-1-yl)propan-2-amine is sourced from PubChem (CID 67737696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).