2-[(3S)-1-benzyl-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetic acid

C25H23N3O4 — CID 70146505

IUPAC2-[(3S)-1-benzyl-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetic acid
SMILESCc1ccc(NC(=O)N[C@]2(CC(=O)O)C(=O)N(Cc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C25H23N3O4/c1-17-11-13-19(14-12-17)26-24(32)27-25(15-22(29)30)20-9-5-6-10-21(20)28(23(25)31)16-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,29,30)(H2,26,27,32)/t25-/m0/s1
InChIKeyMREGYEBOAQDJAD-VWLOTQADSA-N
MW429.48 g/mol
LogP4.03
Rot. Bonds6

About 2-[(3S)-1-benzyl-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetic acid

2-[(3S)-1-benzyl-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetic acid (PubChem CID 70146505) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is 2-[(3S)-1-benzyl-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-benzyl-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetic acid
PubChem CID70146505
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name2-[(3S)-1-benzyl-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetic acid
SMILESCc1ccc(NC(=O)N[C@]2(CC(=O)O)C(=O)N(Cc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C25H23N3O4/c1-17-11-13-19(14-12-17)26-24(32)27-25(15-22(29)30)20-9-5-6-10-21(20)28(23(25)31)16-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,29,30)(H2,26,27,32)/t25-/m0/s1
InChIKeyMREGYEBOAQDJAD-VWLOTQADSA-N
XLogP4.03
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-methylphenyl)-2-[3-[(4-methylphenyl)carbamoylamino]-2-oxo-1-(2-oxoethyl)indol-3-yl]acetamide
CID 18373415
2-[1-(methoxymethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide
CID 22012972
2-[1-(2-hydroxyiminoethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide
CID 86754506
2-[(3S)-1-[2,2-di(propan-2-yloxy)ethyl]-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide
CID 10210130
2-[(3S)-1-[2,2-bis(2-chloroethoxy)ethyl]-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide
CID 10232661
2-[3-[(4-methylphenyl)carbamoylamino]-2-oxo-1H-indol-3-yl]acetic acid
CID 22013003
N-(4-chlorophenyl)-2-[(3S)-1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetamide
CID 70146090
4-[[(3S)-1-(2,2-diethoxyethyl)-3-[2-(4-methylanilino)-2-oxoethyl]-2-oxoindol-3-yl]carbamoylamino]benzoic acid
CID 70146495
4-[[2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetyl]amino]benzoic acid
CID 22013005
2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-[4-(methylamino)phenyl]acetamide
CID 22013040
2-[1-(2,2-diethoxyethyl)-3-[(4-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide
CID 23293136
2-[(3S)-1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 70146399

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-benzyl-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-benzyl-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetic acid (CID 70146505) is 2-[(3S)-1-benzyl-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-benzyl-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-benzyl-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetic acid is Cc1ccc(NC(=O)N[C@]2(CC(=O)O)C(=O)N(Cc3ccccc3)c3ccccc32)cc1.
What is the InChIKey of 2-[(3S)-1-benzyl-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetic acid?
The InChIKey is MREGYEBOAQDJAD-VWLOTQADSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-17-11-13-19(14-12-17)26-24(32)27-25(15-22(29)30)20-9-5-6-10-21(20)28(23(25)31)16-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,29,30)(H2,26,27,32)/t25-/m0/s1.
What are the key properties of 2-[(3S)-1-benzyl-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetic acid?
2-[(3S)-1-benzyl-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetic acid has a molecular weight of 429.48 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-benzyl-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetic acid is sourced from PubChem (CID 70146505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).