4-[3-[2-(1H-indol-3-yl)ethylamino]-1-phenylpropyl]phenol

C25H26N2O — CID 45488956

IUPAC4-[3-[2-(1H-indol-3-yl)ethylamino]-1-phenylpropyl]phenol
SMILESOc1ccc(C(CCNCCc2c[nH]c3ccccc23)c2ccccc2)cc1
InChIInChI=1S/C25H26N2O/c28-22-12-10-20(11-13-22)23(19-6-2-1-3-7-19)15-17-26-16-14-21-18-27-25-9-5-4-8-24(21)25/h1-13,18,23,26-28H,14-17H2
InChIKeyGIWCSJINSKKUTM-UHFFFAOYSA-N
MW370.50 g/mol
LogP5.23
Rot. Bonds8

About 4-[3-[2-(1H-indol-3-yl)ethylamino]-1-phenylpropyl]phenol

4-[3-[2-(1H-indol-3-yl)ethylamino]-1-phenylpropyl]phenol (PubChem CID 45488956) has the molecular formula C25H26N2O and a molecular weight of 370.50 g/mol. Its IUPAC name is 4-[3-[2-(1H-indol-3-yl)ethylamino]-1-phenylpropyl]phenol.

Molecular Properties

Compound Name4-[3-[2-(1H-indol-3-yl)ethylamino]-1-phenylpropyl]phenol
PubChem CID45488956
Molecular FormulaC25H26N2O
Molecular Weight370.50 g/mol
Exact Mass370.20
IUPAC Name4-[3-[2-(1H-indol-3-yl)ethylamino]-1-phenylpropyl]phenol
SMILESOc1ccc(C(CCNCCc2c[nH]c3ccccc23)c2ccccc2)cc1
InChIInChI=1S/C25H26N2O/c28-22-12-10-20(11-13-22)23(19-6-2-1-3-7-19)15-17-26-16-14-21-18-27-25-9-5-4-8-24(21)25/h1-13,18,23,26-28H,14-17H2
InChIKeyGIWCSJINSKKUTM-UHFFFAOYSA-N
XLogP5.23
TPSA48.05 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.50
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(1H-indol-3-yl)ethylamino]-1-phenylpropyl]phenol?
The IUPAC name of 4-[3-[2-(1H-indol-3-yl)ethylamino]-1-phenylpropyl]phenol (CID 45488956) is 4-[3-[2-(1H-indol-3-yl)ethylamino]-1-phenylpropyl]phenol.
What is the SMILES notation for 4-[3-[2-(1H-indol-3-yl)ethylamino]-1-phenylpropyl]phenol?
The canonical SMILES for 4-[3-[2-(1H-indol-3-yl)ethylamino]-1-phenylpropyl]phenol is Oc1ccc(C(CCNCCc2c[nH]c3ccccc23)c2ccccc2)cc1.
What is the InChIKey of 4-[3-[2-(1H-indol-3-yl)ethylamino]-1-phenylpropyl]phenol?
The InChIKey is GIWCSJINSKKUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O/c28-22-12-10-20(11-13-22)23(19-6-2-1-3-7-19)15-17-26-16-14-21-18-27-25-9-5-4-8-24(21)25/h1-13,18,23,26-28H,14-17H2.
What are the key properties of 4-[3-[2-(1H-indol-3-yl)ethylamino]-1-phenylpropyl]phenol?
4-[3-[2-(1H-indol-3-yl)ethylamino]-1-phenylpropyl]phenol has a molecular weight of 370.50 g/mol, XLogP of 5.23, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(1H-indol-3-yl)ethylamino]-1-phenylpropyl]phenol is sourced from PubChem (CID 45488956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).