(2S)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine

C23H21ClN4O — CID 10194362

IUPAC(2S)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine
SMILESN[C@H](COc1cnc(Cl)c(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C23H21ClN4O/c24-23-17(6-5-16-7-9-26-10-8-16)12-20(14-28-23)29-15-19(25)11-18-13-27-22-4-2-1-3-21(18)22/h1-10,12-14,19,27H,11,15,25H2/b6-5+/t19-/m0/s1
InChIKeyCQVACJFVYXJFFS-UEKDZROGSA-N
MW404.90 g/mol
LogP4.73
Rot. Bonds7

About (2S)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine

(2S)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine (PubChem CID 10194362) has the molecular formula C23H21ClN4O and a molecular weight of 404.90 g/mol. Its IUPAC name is (2S)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine
PubChem CID10194362
Molecular FormulaC23H21ClN4O
Molecular Weight404.90 g/mol
Exact Mass404.14
IUPAC Name(2S)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine
SMILESN[C@H](COc1cnc(Cl)c(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C23H21ClN4O/c24-23-17(6-5-16-7-9-26-10-8-16)12-20(14-28-23)29-15-19(25)11-18-13-27-22-4-2-1-3-21(18)22/h1-10,12-14,19,27H,11,15,25H2/b6-5+/t19-/m0/s1
InChIKeyCQVACJFVYXJFFS-UEKDZROGSA-N
XLogP4.73
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 54.73
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

A-443654
CID 10172943
5-(Benzyloxy)tryptamine
CID 89576
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
5-(Nonyloxy)tryptamine
CID 1797
3-[(2S)-2-amino-3-[(5-{1H-pyrazolo[3,4-c]pyridin-5-yl}pyridin-3-yl)oxy]propyl]-1H-indole
CID 16040274
3-[(2S)-2-amino-3-[(5-{3-methyl-1H-pyrazolo[3,4-c]pyridin-5-yl}pyridin-3-yl)oxy]propyl]-1H-indole
CID 23647380
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
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-1H-indazole
CID 10126464
N-(4-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}phenyl)acetamide
CID 10126724

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine?
The IUPAC name of (2S)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine (CID 10194362) is (2S)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine.
What is the SMILES notation for (2S)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine?
The canonical SMILES for (2S)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine is N[C@H](COc1cnc(Cl)c(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine?
The InChIKey is CQVACJFVYXJFFS-UEKDZROGSA-N. The full InChI is InChI=1S/C23H21ClN4O/c24-23-17(6-5-16-7-9-26-10-8-16)12-20(14-28-23)29-15-19(25)11-18-13-27-22-4-2-1-3-21(18)22/h1-10,12-14,19,27H,11,15,25H2/b6-5+/t19-/m0/s1.
What are the key properties of (2S)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine?
(2S)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine has a molecular weight of 404.90 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine is sourced from PubChem (CID 10194362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).