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

C27H26N4O — CID 23647583

IUPAC(2S)-1-[[5-(3-ethylisoquinolin-6-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine
SMILESCCc1cc2cc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)ccc2cn1
InChIInChI=1S/C27H26N4O/c1-2-24-11-20-9-18(7-8-19(20)14-30-24)21-12-25(16-29-13-21)32-17-23(28)10-22-15-31-27-6-4-3-5-26(22)27/h3-9,11-16,23,31H,2,10,17,28H2,1H3/t23-/m0/s1
InChIKeyKISYDVRODSVDKM-QHCPKHFHSA-N
MW422.53 g/mol
LogP5.29
Rot. Bonds7

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

(2S)-1-[[5-(3-ethylisoquinolin-6-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine (PubChem CID 23647583) has the molecular formula C27H26N4O and a molecular weight of 422.53 g/mol. Its IUPAC name is (2S)-1-[[5-(3-ethylisoquinolin-6-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[5-(3-ethylisoquinolin-6-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine
PubChem CID23647583
Molecular FormulaC27H26N4O
Molecular Weight422.53 g/mol
Exact Mass422.21
IUPAC Name(2S)-1-[[5-(3-ethylisoquinolin-6-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine
SMILESCCc1cc2cc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)ccc2cn1
InChIInChI=1S/C27H26N4O/c1-2-24-11-20-9-18(7-8-19(20)14-30-24)21-12-25(16-29-13-21)32-17-23(28)10-22-15-31-27-6-4-3-5-26(22)27/h3-9,11-16,23,31H,2,10,17,28H2,1H3/t23-/m0/s1
InChIKeyKISYDVRODSVDKM-QHCPKHFHSA-N
XLogP5.29
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-(3-ethylisoquinolin-6-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine?
The IUPAC name of (2S)-1-[[5-(3-ethylisoquinolin-6-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine (CID 23647583) is (2S)-1-[[5-(3-ethylisoquinolin-6-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine.
What is the SMILES notation for (2S)-1-[[5-(3-ethylisoquinolin-6-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine?
The canonical SMILES for (2S)-1-[[5-(3-ethylisoquinolin-6-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine is CCc1cc2cc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)ccc2cn1.
What is the InChIKey of (2S)-1-[[5-(3-ethylisoquinolin-6-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine?
The InChIKey is KISYDVRODSVDKM-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H26N4O/c1-2-24-11-20-9-18(7-8-19(20)14-30-24)21-12-25(16-29-13-21)32-17-23(28)10-22-15-31-27-6-4-3-5-26(22)27/h3-9,11-16,23,31H,2,10,17,28H2,1H3/t23-/m0/s1.
What are the key properties of (2S)-1-[[5-(3-ethylisoquinolin-6-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine?
(2S)-1-[[5-(3-ethylisoquinolin-6-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine has a molecular weight of 422.53 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-(3-ethylisoquinolin-6-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine is sourced from PubChem (CID 23647583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).