methyl 4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-6-(1-methoxyethenyl)pyridine-2-carboxylate

C26H26N4O3 — CID 143202815

IUPACmethyl 4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-6-(1-methoxyethenyl)pyridine-2-carboxylate
SMILESC=C(OC)c1cc(Nc2ccc(NCCc3c[nH]c4ccccc34)cc2)cc(C(=O)OC)n1
InChIInChI=1S/C26H26N4O3/c1-17(32-2)24-14-21(15-25(30-24)26(31)33-3)29-20-10-8-19(9-11-20)27-13-12-18-16-28-23-7-5-4-6-22(18)23/h4-11,14-16,27-28H,1,12-13H2,2-3H3,(H,29,30)
InChIKeyKRERVMCGHOLIDK-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.36
Rot. Bonds9

About methyl 4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-6-(1-methoxyethenyl)pyridine-2-carboxylate

methyl 4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-6-(1-methoxyethenyl)pyridine-2-carboxylate (PubChem CID 143202815) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is methyl 4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-6-(1-methoxyethenyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-6-(1-methoxyethenyl)pyridine-2-carboxylate
PubChem CID143202815
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Namemethyl 4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-6-(1-methoxyethenyl)pyridine-2-carboxylate
SMILESC=C(OC)c1cc(Nc2ccc(NCCc3c[nH]c4ccccc34)cc2)cc(C(=O)OC)n1
InChIInChI=1S/C26H26N4O3/c1-17(32-2)24-14-21(15-25(30-24)26(31)33-3)29-20-10-8-19(9-11-20)27-13-12-18-16-28-23-7-5-4-6-22(18)23/h4-11,14-16,27-28H,1,12-13H2,2-3H3,(H,29,30)
InChIKeyKRERVMCGHOLIDK-UHFFFAOYSA-N
XLogP5.36
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze methyl 4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-6-(1-methoxyethenyl)pyridine-2-carboxylate with MolForge

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Related Compounds

methyl 4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]pyridine-2-carboxylate
CID 59555814
1-[4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-2-pyridinyl]ethanol
CID 59555722
N-[4-[2-(1H-indol-3-yl)ethylamino]phenyl]pentanamide
CID 112984004
N-[2-(1H-indol-3-yl)ethyl]-5-(4-methoxyanilino)pyridine-2-carboxamide
CID 109193538
2-[1-[4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-2-pyridinyl]ethylamino]ethanol
CID 59555727
4-[2-(1H-indol-3-yl)ethylamino]-N-pyridin-4-ylbenzamide
CID 59555813
N,N-diethyl-4-[2-(1H-indol-3-yl)ethylamino]pyridine-2-carboxamide
CID 109215333
5-[2-(1H-indol-3-yl)ethylamino]-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 109227676
[4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-2,3-dihydropyridin-2-yl]methanol
CID 143202751
ethyl 4-[[3-[2-(1H-indol-3-yl)ethylamino]-3-oxopropyl]amino]benzoate
CID 109027473
5-[2-(1H-indol-3-yl)ethylamino]-N-(5-methyl-1,2-oxazol-3-yl)pyridine-2-carboxamide
CID 109193598
5-(4-ethylanilino)-N-[2-(1H-indol-3-yl)ethyl]pyridine-3-carboxamide
CID 109237657

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-6-(1-methoxyethenyl)pyridine-2-carboxylate?
The IUPAC name of methyl 4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-6-(1-methoxyethenyl)pyridine-2-carboxylate (CID 143202815) is methyl 4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-6-(1-methoxyethenyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-6-(1-methoxyethenyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-6-(1-methoxyethenyl)pyridine-2-carboxylate is C=C(OC)c1cc(Nc2ccc(NCCc3c[nH]c4ccccc34)cc2)cc(C(=O)OC)n1.
What is the InChIKey of methyl 4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-6-(1-methoxyethenyl)pyridine-2-carboxylate?
The InChIKey is KRERVMCGHOLIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-17(32-2)24-14-21(15-25(30-24)26(31)33-3)29-20-10-8-19(9-11-20)27-13-12-18-16-28-23-7-5-4-6-22(18)23/h4-11,14-16,27-28H,1,12-13H2,2-3H3,(H,29,30).
What are the key properties of methyl 4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-6-(1-methoxyethenyl)pyridine-2-carboxylate?
methyl 4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-6-(1-methoxyethenyl)pyridine-2-carboxylate has a molecular weight of 442.52 g/mol, XLogP of 5.36, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-6-(1-methoxyethenyl)pyridine-2-carboxylate is sourced from PubChem (CID 143202815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).