[4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-3-pyridinyl]-phenylmethanol

C28H26N4O — CID 59555714

IUPAC[4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-3-pyridinyl]-phenylmethanol
SMILESOC(c1ccccc1)c1cnccc1Nc1ccc(NCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C28H26N4O/c33-28(20-6-2-1-3-7-20)25-19-29-16-15-27(25)32-23-12-10-22(11-13-23)30-17-14-21-18-31-26-9-5-4-8-24(21)26/h1-13,15-16,18-19,28,30-31,33H,14,17H2,(H,29,32)
InChIKeyJXWGLNJTBUOVQK-UHFFFAOYSA-N
MW434.54 g/mol
LogP6.04
Rot. Bonds8

About [4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-3-pyridinyl]-phenylmethanol

[4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-3-pyridinyl]-phenylmethanol (PubChem CID 59555714) has the molecular formula C28H26N4O and a molecular weight of 434.54 g/mol. Its IUPAC name is [4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-3-pyridinyl]-phenylmethanol.

Molecular Properties

Compound Name[4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-3-pyridinyl]-phenylmethanol
PubChem CID59555714
Molecular FormulaC28H26N4O
Molecular Weight434.54 g/mol
Exact Mass434.21
IUPAC Name[4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-3-pyridinyl]-phenylmethanol
SMILESOC(c1ccccc1)c1cnccc1Nc1ccc(NCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C28H26N4O/c33-28(20-6-2-1-3-7-20)25-19-29-16-15-27(25)32-23-12-10-22(11-13-23)30-17-14-21-18-31-26-9-5-4-8-24(21)26/h1-13,15-16,18-19,28,30-31,33H,14,17H2,(H,29,32)
InChIKeyJXWGLNJTBUOVQK-UHFFFAOYSA-N
XLogP6.04
TPSA72.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 56.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-3-pyridinyl]-phenylmethanol?
The IUPAC name of [4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-3-pyridinyl]-phenylmethanol (CID 59555714) is [4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-3-pyridinyl]-phenylmethanol.
What is the SMILES notation for [4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-3-pyridinyl]-phenylmethanol?
The canonical SMILES for [4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-3-pyridinyl]-phenylmethanol is OC(c1ccccc1)c1cnccc1Nc1ccc(NCCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of [4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-3-pyridinyl]-phenylmethanol?
The InChIKey is JXWGLNJTBUOVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O/c33-28(20-6-2-1-3-7-20)25-19-29-16-15-27(25)32-23-12-10-22(11-13-23)30-17-14-21-18-31-26-9-5-4-8-24(21)26/h1-13,15-16,18-19,28,30-31,33H,14,17H2,(H,29,32).
What are the key properties of [4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-3-pyridinyl]-phenylmethanol?
[4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-3-pyridinyl]-phenylmethanol has a molecular weight of 434.54 g/mol, XLogP of 6.04, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-3-pyridinyl]-phenylmethanol is sourced from PubChem (CID 59555714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).