N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-phenylbenzamide

C29H24N4O2 — CID 72704503

IUPACN-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-phenylbenzamide
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H24N4O2/c34-28(22-12-10-21(11-13-22)20-6-2-1-3-7-20)33-27(29(35)32-24-14-16-30-17-15-24)18-23-19-31-26-9-5-4-8-25(23)26/h1-17,19,27,31H,18H2,(H,33,34)(H,30,32,35)/t27-/m0/s1
InChIKeyLLSJICAHGPWSLF-MHZLTWQESA-N
MW460.54 g/mol
LogP5.21
Rot. Bonds7

About N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-phenylbenzamide

N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-phenylbenzamide (PubChem CID 72704503) has the molecular formula C29H24N4O2 and a molecular weight of 460.54 g/mol. Its IUPAC name is N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-phenylbenzamide
PubChem CID72704503
Molecular FormulaC29H24N4O2
Molecular Weight460.54 g/mol
Exact Mass460.19
IUPAC NameN-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-phenylbenzamide
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H24N4O2/c34-28(22-12-10-21(11-13-22)20-6-2-1-3-7-20)33-27(29(35)32-24-14-16-30-17-15-24)18-23-19-31-26-9-5-4-8-25(23)26/h1-17,19,27,31H,18H2,(H,33,34)(H,30,32,35)/t27-/m0/s1
InChIKeyLLSJICAHGPWSLF-MHZLTWQESA-N
XLogP5.21
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-phenylbenzamide?
The IUPAC name of N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-phenylbenzamide (CID 72704503) is N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-phenylbenzamide.
What is the SMILES notation for N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-phenylbenzamide?
The canonical SMILES for N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-phenylbenzamide is O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-phenylbenzamide?
The InChIKey is LLSJICAHGPWSLF-MHZLTWQESA-N. The full InChI is InChI=1S/C29H24N4O2/c34-28(22-12-10-21(11-13-22)20-6-2-1-3-7-20)33-27(29(35)32-24-14-16-30-17-15-24)18-23-19-31-26-9-5-4-8-25(23)26/h1-17,19,27,31H,18H2,(H,33,34)(H,30,32,35)/t27-/m0/s1.
What are the key properties of N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-phenylbenzamide?
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-phenylbenzamide has a molecular weight of 460.54 g/mol, XLogP of 5.21, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-phenylbenzamide is sourced from PubChem (CID 72704503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).