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

C25H21ClN4O — CID 10127189

IUPAC(2S)-1-[(2-chloro-5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-amine
SMILESN[C@H](COc1cc(-c2ccc3cnccc3c2)cnc1Cl)Cc1c[nH]c2ccccc12
InChIInChI=1S/C25H21ClN4O/c26-25-24(31-15-21(27)10-20-14-29-23-4-2-1-3-22(20)23)11-19(13-30-25)16-5-6-18-12-28-8-7-17(18)9-16/h1-9,11-14,21,29H,10,15,27H2/t21-/m0/s1
InChIKeyBPJNKHOQHGDQRN-NRFANRHFSA-N
MW428.92 g/mol
LogP5.38
Rot. Bonds6

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

(2S)-1-[(2-chloro-5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-amine (PubChem CID 10127189) has the molecular formula C25H21ClN4O and a molecular weight of 428.92 g/mol. Its IUPAC name is (2S)-1-[(2-chloro-5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-amine.

Molecular Properties

Compound Name(2S)-1-[(2-chloro-5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-amine
PubChem CID10127189
Molecular FormulaC25H21ClN4O
Molecular Weight428.92 g/mol
Exact Mass428.14
IUPAC Name(2S)-1-[(2-chloro-5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-amine
SMILESN[C@H](COc1cc(-c2ccc3cnccc3c2)cnc1Cl)Cc1c[nH]c2ccccc12
InChIInChI=1S/C25H21ClN4O/c26-25-24(31-15-21(27)10-20-14-29-23-4-2-1-3-22(20)23)11-19(13-30-25)16-5-6-18-12-28-8-7-17(18)9-16/h1-9,11-14,21,29H,10,15,27H2/t21-/m0/s1
InChIKeyBPJNKHOQHGDQRN-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-[(2-chloro-5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-amine?
The IUPAC name of (2S)-1-[(2-chloro-5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-amine (CID 10127189) is (2S)-1-[(2-chloro-5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-amine.
What is the SMILES notation for (2S)-1-[(2-chloro-5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-amine?
The canonical SMILES for (2S)-1-[(2-chloro-5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-amine is N[C@H](COc1cc(-c2ccc3cnccc3c2)cnc1Cl)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-1-[(2-chloro-5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-amine?
The InChIKey is BPJNKHOQHGDQRN-NRFANRHFSA-N. The full InChI is InChI=1S/C25H21ClN4O/c26-25-24(31-15-21(27)10-20-14-29-23-4-2-1-3-22(20)23)11-19(13-30-25)16-5-6-18-12-28-8-7-17(18)9-16/h1-9,11-14,21,29H,10,15,27H2/t21-/m0/s1.
What are the key properties of (2S)-1-[(2-chloro-5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-amine?
(2S)-1-[(2-chloro-5-isoquinolin-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-[(2-chloro-5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-amine is sourced from PubChem (CID 10127189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).