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

C24H22N4O3 — CID 72704105

IUPACN-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccncc2)cc1
InChIInChI=1S/C24H22N4O3/c1-31-19-8-6-16(7-9-19)23(29)28-22(24(30)27-18-10-12-25-13-11-18)14-17-15-26-21-5-3-2-4-20(17)21/h2-13,15,22,26H,14H2,1H3,(H,28,29)(H,25,27,30)/t22-/m0/s1
InChIKeyPZCULOYCYIAPBV-QFIPXVFZSA-N
MW414.47 g/mol
LogP3.55
Rot. Bonds7

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

N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-methoxybenzamide (PubChem CID 72704105) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-methoxybenzamide
PubChem CID72704105
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC NameN-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccncc2)cc1
InChIInChI=1S/C24H22N4O3/c1-31-19-8-6-16(7-9-19)23(29)28-22(24(30)27-18-10-12-25-13-11-18)14-17-15-26-21-5-3-2-4-20(17)21/h2-13,15,22,26H,14H2,1H3,(H,28,29)(H,25,27,30)/t22-/m0/s1
InChIKeyPZCULOYCYIAPBV-QFIPXVFZSA-N
XLogP3.55
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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-methoxybenzamide?
The IUPAC name of N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-methoxybenzamide (CID 72704105) is N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccncc2)cc1.
What is the InChIKey of N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-methoxybenzamide?
The InChIKey is PZCULOYCYIAPBV-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-31-19-8-6-16(7-9-19)23(29)28-22(24(30)27-18-10-12-25-13-11-18)14-17-15-26-21-5-3-2-4-20(17)21/h2-13,15,22,26H,14H2,1H3,(H,28,29)(H,25,27,30)/t22-/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-methoxybenzamide?
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-methoxybenzamide has a molecular weight of 414.47 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 4 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-methoxybenzamide is sourced from PubChem (CID 72704105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).