(2S)-2-amino-N-[4-(4-hydroxy-2-oxo-5-phenyl-1H-pyridin-3-yl)phenyl]-3-(1H-indol-3-yl)propanamide chloride

C28H24ClN4O3- — CID 86294724

IUPAC(2S)-2-amino-N-[4-(4-hydroxy-2-oxo-5-phenyl-1H-pyridin-3-yl)phenyl]-3-(1H-indol-3-yl)propanamide chloride
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(-c2c(O)c(-c3ccccc3)c[nH]c2=O)cc1.[Cl-]
InChIInChI=1S/C28H24N4O3.ClH/c29-23(14-19-15-30-24-9-5-4-8-21(19)24)27(34)32-20-12-10-18(11-13-20)25-26(33)22(16-31-28(25)35)17-6-2-1-3-7-17;/h1-13,15-16,23,30H,14,29H2,(H,32,34)(H2,31,33,35);1H/p-1/t23-;/m0./s1
InChIKeyIOWPPFLTQZJXMM-BQAIUKQQSA-M
MW499.98 g/mol
LogP1.41
Rot. Bonds6

About (2S)-2-amino-N-[4-(4-hydroxy-2-oxo-5-phenyl-1H-pyridin-3-yl)phenyl]-3-(1H-indol-3-yl)propanamide chloride

(2S)-2-amino-N-[4-(4-hydroxy-2-oxo-5-phenyl-1H-pyridin-3-yl)phenyl]-3-(1H-indol-3-yl)propanamide chloride (PubChem CID 86294724) has the molecular formula C28H24ClN4O3- and a molecular weight of 499.98 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-(4-hydroxy-2-oxo-5-phenyl-1H-pyridin-3-yl)phenyl]-3-(1H-indol-3-yl)propanamide chloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-(4-hydroxy-2-oxo-5-phenyl-1H-pyridin-3-yl)phenyl]-3-(1H-indol-3-yl)propanamide chloride
PubChem CID86294724
Molecular FormulaC28H24ClN4O3-
Molecular Weight499.98 g/mol
Exact Mass499.15
IUPAC Name(2S)-2-amino-N-[4-(4-hydroxy-2-oxo-5-phenyl-1H-pyridin-3-yl)phenyl]-3-(1H-indol-3-yl)propanamide chloride
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(-c2c(O)c(-c3ccccc3)c[nH]c2=O)cc1.[Cl-]
InChIInChI=1S/C28H24N4O3.ClH/c29-23(14-19-15-30-24-9-5-4-8-21(19)24)27(34)32-20-12-10-18(11-13-20)25-26(33)22(16-31-28(25)35)17-6-2-1-3-7-17;/h1-13,15-16,23,30H,14,29H2,(H,32,34)(H2,31,33,35);1H/p-1/t23-;/m0./s1
InChIKeyIOWPPFLTQZJXMM-BQAIUKQQSA-M
XLogP1.41
TPSA124.00 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.98
LogP ≤ 51.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]benzamide
CID 22691575
3-[[4-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]phenyl]benzoyl]amino]propanoic acid
CID 70228948
2-amino-3-(1H-indol-3-yl)-N-pyridin-3-ylpropanamide
CID 76892447
(2S)-2-amino-N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-(1H-indol-3-yl)propanamide
CID 59055370
(2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methyl-4-phenyl-1,2-oxazol-5-yl)propanamide;hydrochloride
CID 154914165
(2S)-2-amino-3-(1H-indol-3-yl)-N-(1,2,4-triazin-3-yl)propanamide
CID 104919505
2-amino-N-(1H-imidazol-2-yl)-3-(1H-indol-3-yl)propanamide
CID 76999319
bis((2R)-2-amino-N-hydroxy-3-(1H-indol-3-yl)propanamide);cobalt(2+);diperchlorate;hydrate
CID 11549401
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 175774262
2-amino-N-carbamoyl-3-(1H-indol-3-yl)propanamide
CID 114350832

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-(4-hydroxy-2-oxo-5-phenyl-1H-pyridin-3-yl)phenyl]-3-(1H-indol-3-yl)propanamide chloride?
The IUPAC name of (2S)-2-amino-N-[4-(4-hydroxy-2-oxo-5-phenyl-1H-pyridin-3-yl)phenyl]-3-(1H-indol-3-yl)propanamide chloride (CID 86294724) is (2S)-2-amino-N-[4-(4-hydroxy-2-oxo-5-phenyl-1H-pyridin-3-yl)phenyl]-3-(1H-indol-3-yl)propanamide chloride.
What is the SMILES notation for (2S)-2-amino-N-[4-(4-hydroxy-2-oxo-5-phenyl-1H-pyridin-3-yl)phenyl]-3-(1H-indol-3-yl)propanamide chloride?
The canonical SMILES for (2S)-2-amino-N-[4-(4-hydroxy-2-oxo-5-phenyl-1H-pyridin-3-yl)phenyl]-3-(1H-indol-3-yl)propanamide chloride is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(-c2c(O)c(-c3ccccc3)c[nH]c2=O)cc1.[Cl-].
What is the InChIKey of (2S)-2-amino-N-[4-(4-hydroxy-2-oxo-5-phenyl-1H-pyridin-3-yl)phenyl]-3-(1H-indol-3-yl)propanamide chloride?
The InChIKey is IOWPPFLTQZJXMM-BQAIUKQQSA-M. The full InChI is InChI=1S/C28H24N4O3.ClH/c29-23(14-19-15-30-24-9-5-4-8-21(19)24)27(34)32-20-12-10-18(11-13-20)25-26(33)22(16-31-28(25)35)17-6-2-1-3-7-17;/h1-13,15-16,23,30H,14,29H2,(H,32,34)(H2,31,33,35);1H/p-1/t23-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[4-(4-hydroxy-2-oxo-5-phenyl-1H-pyridin-3-yl)phenyl]-3-(1H-indol-3-yl)propanamide chloride?
(2S)-2-amino-N-[4-(4-hydroxy-2-oxo-5-phenyl-1H-pyridin-3-yl)phenyl]-3-(1H-indol-3-yl)propanamide chloride has a molecular weight of 499.98 g/mol, XLogP of 1.41, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-(4-hydroxy-2-oxo-5-phenyl-1H-pyridin-3-yl)phenyl]-3-(1H-indol-3-yl)propanamide chloride is sourced from PubChem (CID 86294724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).