(2S)-1-(1H-indol-3-yl)-3-[[5-(3-prop-1-ynylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine

C28H24N4O — CID 23647588

IUPAC(2S)-1-(1H-indol-3-yl)-3-[[5-(3-prop-1-ynylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine
SMILESCC#Cc1cc2cc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)ccc2cn1
InChIInChI=1S/C28H24N4O/c1-2-5-25-12-21-10-19(8-9-20(21)15-31-25)22-13-26(17-30-14-22)33-18-24(29)11-23-16-32-28-7-4-3-6-27(23)28/h3-4,6-10,12-17,24,32H,11,18,29H2,1H3/t24-/m0/s1
InChIKeyJDRVIQDEIGTXLO-DEOSSOPVSA-N
MW432.53 g/mol
LogP5.10
Rot. Bonds6

About (2S)-1-(1H-indol-3-yl)-3-[[5-(3-prop-1-ynylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine

(2S)-1-(1H-indol-3-yl)-3-[[5-(3-prop-1-ynylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine (PubChem CID 23647588) has the molecular formula C28H24N4O and a molecular weight of 432.53 g/mol. Its IUPAC name is (2S)-1-(1H-indol-3-yl)-3-[[5-(3-prop-1-ynylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(1H-indol-3-yl)-3-[[5-(3-prop-1-ynylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine
PubChem CID23647588
Molecular FormulaC28H24N4O
Molecular Weight432.53 g/mol
Exact Mass432.20
IUPAC Name(2S)-1-(1H-indol-3-yl)-3-[[5-(3-prop-1-ynylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine
SMILESCC#Cc1cc2cc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)ccc2cn1
InChIInChI=1S/C28H24N4O/c1-2-5-25-12-21-10-19(8-9-20(21)15-31-25)22-13-26(17-30-14-22)33-18-24(29)11-23-16-32-28-7-4-3-6-27(23)28/h3-4,6-10,12-17,24,32H,11,18,29H2,1H3/t24-/m0/s1
InChIKeyJDRVIQDEIGTXLO-DEOSSOPVSA-N
XLogP5.10
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.53
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1H-indol-3-yl)-3-[[5-(3-prop-1-ynylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine?
The IUPAC name of (2S)-1-(1H-indol-3-yl)-3-[[5-(3-prop-1-ynylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine (CID 23647588) is (2S)-1-(1H-indol-3-yl)-3-[[5-(3-prop-1-ynylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine.
What is the SMILES notation for (2S)-1-(1H-indol-3-yl)-3-[[5-(3-prop-1-ynylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine?
The canonical SMILES for (2S)-1-(1H-indol-3-yl)-3-[[5-(3-prop-1-ynylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine is CC#Cc1cc2cc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)ccc2cn1.
What is the InChIKey of (2S)-1-(1H-indol-3-yl)-3-[[5-(3-prop-1-ynylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine?
The InChIKey is JDRVIQDEIGTXLO-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H24N4O/c1-2-5-25-12-21-10-19(8-9-20(21)15-31-25)22-13-26(17-30-14-22)33-18-24(29)11-23-16-32-28-7-4-3-6-27(23)28/h3-4,6-10,12-17,24,32H,11,18,29H2,1H3/t24-/m0/s1.
What are the key properties of (2S)-1-(1H-indol-3-yl)-3-[[5-(3-prop-1-ynylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine?
(2S)-1-(1H-indol-3-yl)-3-[[5-(3-prop-1-ynylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine has a molecular weight of 432.53 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1H-indol-3-yl)-3-[[5-(3-prop-1-ynylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine is sourced from PubChem (CID 23647588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).