N-[(2S)-1-amino-1-oxo-3-(N-pyrimidin-2-ylanilino)propan-2-yl]-1H-indole-5-carboxamide

C22H20N6O2 — CID 141369297

IUPACN-[(2S)-1-amino-1-oxo-3-(N-pyrimidin-2-ylanilino)propan-2-yl]-1H-indole-5-carboxamide
SMILESNC(=O)[C@H](CN(c1ccccc1)c1ncccn1)NC(=O)c1ccc2[nH]ccc2c1
InChIInChI=1S/C22H20N6O2/c23-20(29)19(27-21(30)16-7-8-18-15(13-16)9-12-24-18)14-28(17-5-2-1-3-6-17)22-25-10-4-11-26-22/h1-13,19,24H,14H2,(H2,23,29)(H,27,30)/t19-/m0/s1
InChIKeyJSZTXMGYSOTDHG-IBGZPJMESA-N
MW400.44 g/mol
LogP2.38
Rot. Bonds7

About N-[(2S)-1-amino-1-oxo-3-(N-pyrimidin-2-ylanilino)propan-2-yl]-1H-indole-5-carboxamide

N-[(2S)-1-amino-1-oxo-3-(N-pyrimidin-2-ylanilino)propan-2-yl]-1H-indole-5-carboxamide (PubChem CID 141369297) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxo-3-(N-pyrimidin-2-ylanilino)propan-2-yl]-1H-indole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-1-oxo-3-(N-pyrimidin-2-ylanilino)propan-2-yl]-1H-indole-5-carboxamide
PubChem CID141369297
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC NameN-[(2S)-1-amino-1-oxo-3-(N-pyrimidin-2-ylanilino)propan-2-yl]-1H-indole-5-carboxamide
SMILESNC(=O)[C@H](CN(c1ccccc1)c1ncccn1)NC(=O)c1ccc2[nH]ccc2c1
InChIInChI=1S/C22H20N6O2/c23-20(29)19(27-21(30)16-7-8-18-15(13-16)9-12-24-18)14-28(17-5-2-1-3-6-17)22-25-10-4-11-26-22/h1-13,19,24H,14H2,(H2,23,29)(H,27,30)/t19-/m0/s1
InChIKeyJSZTXMGYSOTDHG-IBGZPJMESA-N
XLogP2.38
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-1-oxo-3-(N-pyrimidin-2-ylanilino)propan-2-yl]-1H-indole-5-carboxamide?
The IUPAC name of N-[(2S)-1-amino-1-oxo-3-(N-pyrimidin-2-ylanilino)propan-2-yl]-1H-indole-5-carboxamide (CID 141369297) is N-[(2S)-1-amino-1-oxo-3-(N-pyrimidin-2-ylanilino)propan-2-yl]-1H-indole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-1-oxo-3-(N-pyrimidin-2-ylanilino)propan-2-yl]-1H-indole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-1-oxo-3-(N-pyrimidin-2-ylanilino)propan-2-yl]-1H-indole-5-carboxamide is NC(=O)[C@H](CN(c1ccccc1)c1ncccn1)NC(=O)c1ccc2[nH]ccc2c1.
What is the InChIKey of N-[(2S)-1-amino-1-oxo-3-(N-pyrimidin-2-ylanilino)propan-2-yl]-1H-indole-5-carboxamide?
The InChIKey is JSZTXMGYSOTDHG-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20N6O2/c23-20(29)19(27-21(30)16-7-8-18-15(13-16)9-12-24-18)14-28(17-5-2-1-3-6-17)22-25-10-4-11-26-22/h1-13,19,24H,14H2,(H2,23,29)(H,27,30)/t19-/m0/s1.
What are the key properties of N-[(2S)-1-amino-1-oxo-3-(N-pyrimidin-2-ylanilino)propan-2-yl]-1H-indole-5-carboxamide?
N-[(2S)-1-amino-1-oxo-3-(N-pyrimidin-2-ylanilino)propan-2-yl]-1H-indole-5-carboxamide has a molecular weight of 400.44 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-1-oxo-3-(N-pyrimidin-2-ylanilino)propan-2-yl]-1H-indole-5-carboxamide is sourced from PubChem (CID 141369297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).