(E)-3-[N-(1H-indol-3-yl)anilino]-2-methoxycarbonylprop-2-enoic acid

C19H16N2O4 — CID 102262075

IUPAC(E)-3-[N-(1H-indol-3-yl)anilino]-2-methoxycarbonylprop-2-enoic acid
SMILESCOC(=O)/C(=C/N(c1ccccc1)c1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C19H16N2O4/c1-25-19(24)15(18(22)23)12-21(13-7-3-2-4-8-13)17-11-20-16-10-6-5-9-14(16)17/h2-12,20H,1H3,(H,22,23)/b15-12+
InChIKeyJXKDDBPQGIZFBQ-NTCAYCPXSA-N
MW336.35 g/mol
LogP3.45
Rot. Bonds5

About (E)-3-[N-(1H-indol-3-yl)anilino]-2-methoxycarbonylprop-2-enoic acid

(E)-3-[N-(1H-indol-3-yl)anilino]-2-methoxycarbonylprop-2-enoic acid (PubChem CID 102262075) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is (E)-3-[N-(1H-indol-3-yl)anilino]-2-methoxycarbonylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[N-(1H-indol-3-yl)anilino]-2-methoxycarbonylprop-2-enoic acid
PubChem CID102262075
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name(E)-3-[N-(1H-indol-3-yl)anilino]-2-methoxycarbonylprop-2-enoic acid
SMILESCOC(=O)/C(=C/N(c1ccccc1)c1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C19H16N2O4/c1-25-19(24)15(18(22)23)12-21(13-7-3-2-4-8-13)17-11-20-16-10-6-5-9-14(16)17/h2-12,20H,1H3,(H,22,23)/b15-12+
InChIKeyJXKDDBPQGIZFBQ-NTCAYCPXSA-N
XLogP3.45
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[N-(1H-indol-3-yl)anilino]-2-methoxycarbonylprop-2-enoic acid?
The IUPAC name of (E)-3-[N-(1H-indol-3-yl)anilino]-2-methoxycarbonylprop-2-enoic acid (CID 102262075) is (E)-3-[N-(1H-indol-3-yl)anilino]-2-methoxycarbonylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[N-(1H-indol-3-yl)anilino]-2-methoxycarbonylprop-2-enoic acid?
The canonical SMILES for (E)-3-[N-(1H-indol-3-yl)anilino]-2-methoxycarbonylprop-2-enoic acid is COC(=O)/C(=C/N(c1ccccc1)c1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (E)-3-[N-(1H-indol-3-yl)anilino]-2-methoxycarbonylprop-2-enoic acid?
The InChIKey is JXKDDBPQGIZFBQ-NTCAYCPXSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-25-19(24)15(18(22)23)12-21(13-7-3-2-4-8-13)17-11-20-16-10-6-5-9-14(16)17/h2-12,20H,1H3,(H,22,23)/b15-12+.
What are the key properties of (E)-3-[N-(1H-indol-3-yl)anilino]-2-methoxycarbonylprop-2-enoic acid?
(E)-3-[N-(1H-indol-3-yl)anilino]-2-methoxycarbonylprop-2-enoic acid has a molecular weight of 336.35 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[N-(1H-indol-3-yl)anilino]-2-methoxycarbonylprop-2-enoic acid is sourced from PubChem (CID 102262075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).