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

C29H26N4O2 — CID 23646988

IUPAC(2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-(2-phenoxy-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine
SMILESC1=CC=C(C=C1)OC2=NC=CC(=C2)/C=C/C3=CC(=CN=C3)OC[C@H](CC4=CNC5=CC=CC=C54)N
InChIInChI=1S/C29H26N4O2/c30-24(16-23-18-33-28-9-5-4-8-27(23)28)20-34-26-14-22(17-31-19-26)11-10-21-12-13-32-29(15-21)35-25-6-2-1-3-7-25/h1-15,17-19,24,33H,16,20,30H2/b11-10+/t24-/m0/s1
InChIKeyMSGFDGARFSWAMJ-LTDXDOBXSA-N
MW462.50 g/mol
LogP5.10
Rot. Bonds9

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

3-[(2S)-2-amino-3-({5-[(E)-2-(2-phenoxypyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1H-indole (PubChem CID 23646988) has the molecular formula C29H26N4O2 and a molecular weight of 462.50 g/mol. Its IUPAC name is (2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-(2-phenoxy-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine.

Molecular Properties

Compound Name3-[(2S)-2-amino-3-({5-[(E)-2-(2-phenoxypyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1H-indole
PubChem CID23646988
Molecular FormulaC29H26N4O2
Molecular Weight462.50 g/mol
Exact Mass462.21
IUPAC Name(2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-(2-phenoxy-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine
SMILESC1=CC=C(C=C1)OC2=NC=CC(=C2)/C=C/C3=CC(=CN=C3)OC[C@H](CC4=CNC5=CC=CC=C54)N
InChIInChI=1S/C29H26N4O2/c30-24(16-23-18-33-28-9-5-4-8-27(23)28)20-34-26-14-22(17-31-19-26)11-10-21-12-13-32-29(15-21)35-25-6-2-1-3-7-25/h1-15,17-19,24,33H,16,20,30H2/b11-10+/t24-/m0/s1
InChIKeyMSGFDGARFSWAMJ-LTDXDOBXSA-N
XLogP5.10
TPSA86.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity655

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.50
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-amino-3-({5-[(E)-2-(2-phenoxypyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1H-indole?
The IUPAC name of 3-[(2S)-2-amino-3-({5-[(E)-2-(2-phenoxypyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1H-indole (CID 23646988) is (2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-(2-phenoxy-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine.
What is the SMILES notation for 3-[(2S)-2-amino-3-({5-[(E)-2-(2-phenoxypyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1H-indole?
The canonical SMILES for 3-[(2S)-2-amino-3-({5-[(E)-2-(2-phenoxypyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1H-indole is C1=CC=C(C=C1)OC2=NC=CC(=C2)/C=C/C3=CC(=CN=C3)OC[C@H](CC4=CNC5=CC=CC=C54)N.
What is the InChIKey of 3-[(2S)-2-amino-3-({5-[(E)-2-(2-phenoxypyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1H-indole?
The InChIKey is MSGFDGARFSWAMJ-LTDXDOBXSA-N. The full InChI is InChI=1S/C29H26N4O2/c30-24(16-23-18-33-28-9-5-4-8-27(23)28)20-34-26-14-22(17-31-19-26)11-10-21-12-13-32-29(15-21)35-25-6-2-1-3-7-25/h1-15,17-19,24,33H,16,20,30H2/b11-10+/t24-/m0/s1.
What are the key properties of 3-[(2S)-2-amino-3-({5-[(E)-2-(2-phenoxypyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1H-indole?
3-[(2S)-2-amino-3-({5-[(E)-2-(2-phenoxypyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1H-indole has a molecular weight of 462.50 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-amino-3-({5-[(E)-2-(2-phenoxypyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1H-indole is sourced from PubChem (CID 23646988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).