(E)-but-2-enedioic acid;2-(5-chloroindol-1-yl)ethanamine

C14H15ClN2O4 — CID 18986305

IUPAC(E)-but-2-enedioic acid;2-(5-chloroindol-1-yl)ethanamine
SMILESNCCn1ccc2cc(Cl)ccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C10H11ClN2.C4H4O4/c11-9-1-2-10-8(7-9)3-5-13(10)6-4-12;5-3(6)1-2-4(7)8/h1-3,5,7H,4,6,12H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyFVEKPKPPRDAYBT-WLHGVMLRSA-N
MW310.74 g/mol
LogP1.97
Rot. Bonds4

About (E)-but-2-enedioic acid;2-(5-chloroindol-1-yl)ethanamine

(E)-but-2-enedioic acid;2-(5-chloroindol-1-yl)ethanamine (PubChem CID 18986305) has the molecular formula C14H15ClN2O4 and a molecular weight of 310.74 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-(5-chloroindol-1-yl)ethanamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-(5-chloroindol-1-yl)ethanamine
PubChem CID18986305
Molecular FormulaC14H15ClN2O4
Molecular Weight310.74 g/mol
Exact Mass310.07
IUPAC Name(E)-but-2-enedioic acid;2-(5-chloroindol-1-yl)ethanamine
SMILESNCCn1ccc2cc(Cl)ccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C10H11ClN2.C4H4O4/c11-9-1-2-10-8(7-9)3-5-13(10)6-4-12;5-3(6)1-2-4(7)8/h1-3,5,7H,4,6,12H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyFVEKPKPPRDAYBT-WLHGVMLRSA-N
XLogP1.97
TPSA105.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 51.97
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;2-(5-chloroindol-1-yl)ethanamine?
The IUPAC name of (E)-but-2-enedioic acid;2-(5-chloroindol-1-yl)ethanamine (CID 18986305) is (E)-but-2-enedioic acid;2-(5-chloroindol-1-yl)ethanamine.
What is the SMILES notation for (E)-but-2-enedioic acid;2-(5-chloroindol-1-yl)ethanamine?
The canonical SMILES for (E)-but-2-enedioic acid;2-(5-chloroindol-1-yl)ethanamine is NCCn1ccc2cc(Cl)ccc21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-(5-chloroindol-1-yl)ethanamine?
The InChIKey is FVEKPKPPRDAYBT-WLHGVMLRSA-N. The full InChI is InChI=1S/C10H11ClN2.C4H4O4/c11-9-1-2-10-8(7-9)3-5-13(10)6-4-12;5-3(6)1-2-4(7)8/h1-3,5,7H,4,6,12H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-(5-chloroindol-1-yl)ethanamine?
(E)-but-2-enedioic acid;2-(5-chloroindol-1-yl)ethanamine has a molecular weight of 310.74 g/mol, XLogP of 1.97, 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;2-(5-chloroindol-1-yl)ethanamine is sourced from PubChem (CID 18986305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).