N-[(2S)-1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-2,3-bis(4-fluorophenyl)quinoxaline-6-carboxamide

C32H23F2N5O3 — CID 5276819

IUPACN-[(2S)-1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-2,3-bis(4-fluorophenyl)quinoxaline-6-carboxamide
SMILESNC(=O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)c1ccc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C32H23F2N5O3/c33-21-6-1-17(2-7-21)29-30(18-3-8-22(34)9-4-18)38-27-13-19(5-11-26(27)37-29)32(42)39-28(31(35)41)14-20-16-36-25-12-10-23(40)15-24(20)25/h1-13,15-16,28,36,40H,14H2,(H2,35,41)(H,39,42)/t28-/m0/s1
InChIKeyIOMQQVSSXBUDSM-NDEPHWFRSA-N
MW563.56 g/mol
LogP5.26
Rot. Bonds7

About N-[(2S)-1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-2,3-bis(4-fluorophenyl)quinoxaline-6-carboxamide

N-[(2S)-1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-2,3-bis(4-fluorophenyl)quinoxaline-6-carboxamide (PubChem CID 5276819) has the molecular formula C32H23F2N5O3 and a molecular weight of 563.56 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-2,3-bis(4-fluorophenyl)quinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-2,3-bis(4-fluorophenyl)quinoxaline-6-carboxamide
PubChem CID5276819
Molecular FormulaC32H23F2N5O3
Molecular Weight563.56 g/mol
Exact Mass563.18
IUPAC NameN-[(2S)-1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-2,3-bis(4-fluorophenyl)quinoxaline-6-carboxamide
SMILESNC(=O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)c1ccc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C32H23F2N5O3/c33-21-6-1-17(2-7-21)29-30(18-3-8-22(34)9-4-18)38-27-13-19(5-11-26(27)37-29)32(42)39-28(31(35)41)14-20-16-36-25-12-10-23(40)15-24(20)25/h1-13,15-16,28,36,40H,14H2,(H2,35,41)(H,39,42)/t28-/m0/s1
InChIKeyIOMQQVSSXBUDSM-NDEPHWFRSA-N
XLogP5.26
TPSA133.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.56
LogP ≤ 55.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-2,3-bis(4-fluorophenyl)quinoxaline-6-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-2,3-bis(4-fluorophenyl)quinoxaline-6-carboxamide (CID 5276819) is N-[(2S)-1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-2,3-bis(4-fluorophenyl)quinoxaline-6-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-2,3-bis(4-fluorophenyl)quinoxaline-6-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-2,3-bis(4-fluorophenyl)quinoxaline-6-carboxamide is NC(=O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)c1ccc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2c1.
What is the InChIKey of N-[(2S)-1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-2,3-bis(4-fluorophenyl)quinoxaline-6-carboxamide?
The InChIKey is IOMQQVSSXBUDSM-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H23F2N5O3/c33-21-6-1-17(2-7-21)29-30(18-3-8-22(34)9-4-18)38-27-13-19(5-11-26(27)37-29)32(42)39-28(31(35)41)14-20-16-36-25-12-10-23(40)15-24(20)25/h1-13,15-16,28,36,40H,14H2,(H2,35,41)(H,39,42)/t28-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-2,3-bis(4-fluorophenyl)quinoxaline-6-carboxamide?
N-[(2S)-1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-2,3-bis(4-fluorophenyl)quinoxaline-6-carboxamide has a molecular weight of 563.56 g/mol, XLogP of 5.26, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-2,3-bis(4-fluorophenyl)quinoxaline-6-carboxamide is sourced from PubChem (CID 5276819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).