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

C25H21ClN4O — CID 10287988

IUPAC(2S)-1-[[5-(3-chloroisoquinolin-6-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine
SMILESN[C@H](COc1cncc(-c2ccc3cnc(Cl)cc3c2)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C25H21ClN4O/c26-25-10-18-7-16(5-6-17(18)12-30-25)19-9-22(14-28-11-19)31-15-21(27)8-20-13-29-24-4-2-1-3-23(20)24/h1-7,9-14,21,29H,8,15,27H2/t21-/m0/s1
InChIKeyRRNVRBJCISDRTQ-NRFANRHFSA-N
MW428.92 g/mol
LogP5.38
Rot. Bonds6

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

(2S)-1-[[5-(3-chloroisoquinolin-6-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine (PubChem CID 10287988) has the molecular formula C25H21ClN4O and a molecular weight of 428.92 g/mol. Its IUPAC name is (2S)-1-[[5-(3-chloroisoquinolin-6-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[5-(3-chloroisoquinolin-6-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine
PubChem CID10287988
Molecular FormulaC25H21ClN4O
Molecular Weight428.92 g/mol
Exact Mass428.14
IUPAC Name(2S)-1-[[5-(3-chloroisoquinolin-6-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine
SMILESN[C@H](COc1cncc(-c2ccc3cnc(Cl)cc3c2)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C25H21ClN4O/c26-25-10-18-7-16(5-6-17(18)12-30-25)19-9-22(14-28-11-19)31-15-21(27)8-20-13-29-24-4-2-1-3-23(20)24/h1-7,9-14,21,29H,8,15,27H2/t21-/m0/s1
InChIKeyRRNVRBJCISDRTQ-NRFANRHFSA-N
XLogP5.38
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.92
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-(3-chloroisoquinolin-6-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine?
The IUPAC name of (2S)-1-[[5-(3-chloroisoquinolin-6-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine (CID 10287988) is (2S)-1-[[5-(3-chloroisoquinolin-6-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine.
What is the SMILES notation for (2S)-1-[[5-(3-chloroisoquinolin-6-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine?
The canonical SMILES for (2S)-1-[[5-(3-chloroisoquinolin-6-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine is N[C@H](COc1cncc(-c2ccc3cnc(Cl)cc3c2)c1)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-1-[[5-(3-chloroisoquinolin-6-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine?
The InChIKey is RRNVRBJCISDRTQ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H21ClN4O/c26-25-10-18-7-16(5-6-17(18)12-30-25)19-9-22(14-28-11-19)31-15-21(27)8-20-13-29-24-4-2-1-3-23(20)24/h1-7,9-14,21,29H,8,15,27H2/t21-/m0/s1.
What are the key properties of (2S)-1-[[5-(3-chloroisoquinolin-6-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine?
(2S)-1-[[5-(3-chloroisoquinolin-6-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine has a molecular weight of 428.92 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-(3-chloroisoquinolin-6-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine is sourced from PubChem (CID 10287988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).