3-[(2S)-2-amino-3-({2-chloro-5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1H-indole

C23H21ClN4O — CID 10237750

IUPAC(2S)-1-[[2-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine
SMILESC1=CC=C2C(=C1)C(=CN2)C[C@@H](COC3=C(N=CC(=C3)/C=C/C4=CC=NC=C4)Cl)N
InChIInChI=1S/C23H21ClN4O/c24-23-22(11-17(13-28-23)6-5-16-7-9-26-10-8-16)29-15-19(25)12-18-14-27-21-4-2-1-3-20(18)21/h1-11,13-14,19,27H,12,15,25H2/b6-5+/t19-/m0/s1
InChIKeyAQDWLHMFJHACCX-UEKDZROGSA-N
MW404.90 g/mol
LogP4.20
Rot. Bonds7

About 3-[(2S)-2-amino-3-({2-chloro-5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1H-indole

3-[(2S)-2-amino-3-({2-chloro-5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1H-indole (PubChem CID 10237750) has the molecular formula C23H21ClN4O and a molecular weight of 404.90 g/mol. Its IUPAC name is (2S)-1-[[2-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine.

Molecular Properties

Compound Name3-[(2S)-2-amino-3-({2-chloro-5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1H-indole
PubChem CID10237750
Molecular FormulaC23H21ClN4O
Molecular Weight404.90 g/mol
Exact Mass404.14
IUPAC Name(2S)-1-[[2-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine
SMILESC1=CC=C2C(=C1)C(=CN2)C[C@@H](COC3=C(N=CC(=C3)/C=C/C4=CC=NC=C4)Cl)N
InChIInChI=1S/C23H21ClN4O/c24-23-22(11-17(13-28-23)6-5-16-7-9-26-10-8-16)29-15-19(25)12-18-14-27-21-4-2-1-3-20(18)21/h1-11,13-14,19,27H,12,15,25H2/b6-5+/t19-/m0/s1
InChIKeyAQDWLHMFJHACCX-UEKDZROGSA-N
XLogP4.20
TPSA76.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity527

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 54.20
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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Related Compounds

6-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-2-ethynylpyridin-3-yl}isoquinoline
CID 23647573
(1S)-2-(1H-Indol-3-YL)-1-[({5-[(E)-2-pyridin-4-ylvinyl]pyridin-3-YL}oxy)methyl]ethylamine
CID 6914613
(1S)-1-(1H-Indol-3-ylmethyl)-2-(2-pyridin-4-YL-[1,7]naphtyridin-5-yloxy)-ehylamine
CID 6914614
3-[(2S)-2-amino-3-[(5-{1H-pyrazolo[3,4-c]pyridin-5-yl}pyridin-3-yl)oxy]propyl]-1H-indole
CID 16040274
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-chloro-1H-indazole
CID 23647431
(2S)-1-(1H-indol-3-yl)-3-(5-isoquinolin-6-ylpyridin-3-yl)oxy-propan-2-amine
CID 6914611
N-(4-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}phenyl)acetamide
CID 10126724
6-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-chloropyridin-3-yl}isoquinoline
CID 10127189
3-[(2R)-2-amino-3-({5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1H-indole
CID 10150362
3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(pyridin-4-yl)quinoline
CID 10150682
N-[(2S)-2-amino-3-(1H-indol-3-yl)propyl]-5-(isoquinolin-5-yloxy)pyridin-3-amine
CID 10173112
6-{5-[(2R)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}isoquinoline
CID 10194205

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-amino-3-({2-chloro-5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1H-indole?
The IUPAC name of 3-[(2S)-2-amino-3-({2-chloro-5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1H-indole (CID 10237750) is (2S)-1-[[2-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine.
What is the SMILES notation for 3-[(2S)-2-amino-3-({2-chloro-5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1H-indole?
The canonical SMILES for 3-[(2S)-2-amino-3-({2-chloro-5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1H-indole is C1=CC=C2C(=C1)C(=CN2)C[C@@H](COC3=C(N=CC(=C3)/C=C/C4=CC=NC=C4)Cl)N.
What is the InChIKey of 3-[(2S)-2-amino-3-({2-chloro-5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1H-indole?
The InChIKey is AQDWLHMFJHACCX-UEKDZROGSA-N. The full InChI is InChI=1S/C23H21ClN4O/c24-23-22(11-17(13-28-23)6-5-16-7-9-26-10-8-16)29-15-19(25)12-18-14-27-21-4-2-1-3-20(18)21/h1-11,13-14,19,27H,12,15,25H2/b6-5+/t19-/m0/s1.
What are the key properties of 3-[(2S)-2-amino-3-({2-chloro-5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1H-indole?
3-[(2S)-2-amino-3-({2-chloro-5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1H-indole has a molecular weight of 404.90 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-amino-3-({2-chloro-5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1H-indole is sourced from PubChem (CID 10237750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).