(2S)-2-[[4-(dimethylamino)phenyl]methyl]-3-oxo-1,2-dihydroindole-4-carboxylate

C18H17N2O3- — CID 6985266

IUPAC(2S)-2-[[4-(dimethylamino)phenyl]methyl]-3-oxo-1,2-dihydroindole-4-carboxylate
SMILESCN(C)c1ccc(C[C@@H]2Nc3cccc(C(=O)[O-])c3C2=O)cc1
InChIInChI=1S/C18H18N2O3/c1-20(2)12-8-6-11(7-9-12)10-15-17(21)16-13(18(22)23)4-3-5-14(16)19-15/h3-9,15,19H,10H2,1-2H3,(H,22,23)/p-1/t15-/m0/s1
InChIKeyWAOOYRLBLYAFQH-HNNXBMFYSA-M
MW309.35 g/mol
LogP1.34
Rot. Bonds4

About (2S)-2-[[4-(dimethylamino)phenyl]methyl]-3-oxo-1,2-dihydroindole-4-carboxylate

(2S)-2-[[4-(dimethylamino)phenyl]methyl]-3-oxo-1,2-dihydroindole-4-carboxylate (PubChem CID 6985266) has the molecular formula C18H17N2O3- and a molecular weight of 309.35 g/mol. Its IUPAC name is (2S)-2-[[4-(dimethylamino)phenyl]methyl]-3-oxo-1,2-dihydroindole-4-carboxylate.

Molecular Properties

Compound Name(2S)-2-[[4-(dimethylamino)phenyl]methyl]-3-oxo-1,2-dihydroindole-4-carboxylate
PubChem CID6985266
Molecular FormulaC18H17N2O3-
Molecular Weight309.35 g/mol
Exact Mass309.12
IUPAC Name(2S)-2-[[4-(dimethylamino)phenyl]methyl]-3-oxo-1,2-dihydroindole-4-carboxylate
SMILESCN(C)c1ccc(C[C@@H]2Nc3cccc(C(=O)[O-])c3C2=O)cc1
InChIInChI=1S/C18H18N2O3/c1-20(2)12-8-6-11(7-9-12)10-15-17(21)16-13(18(22)23)4-3-5-14(16)19-15/h3-9,15,19H,10H2,1-2H3,(H,22,23)/p-1/t15-/m0/s1
InChIKeyWAOOYRLBLYAFQH-HNNXBMFYSA-M
XLogP1.34
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,2-dihydroindole-4-carboxylate
CID 6985258
(5S)-5-[[4-(dimethylamino)phenyl]methyl]-2,2-dimethylimidazolidin-4-one
CID 59884066
2-[[4-(dimethylamino)phenyl]methyl-methylazaniumyl]acetate
CID 39245342
N,N-dimethyl-4-(piperidin-4-ylmethyl)aniline
CID 15296936
disodium;2-methylbenzene-1,3-dicarboxylate
CID 70439180
(3R)-3-[[4-(dimethylamino)phenyl]methyl]-5-methyl-1,3-dihydroindol-2-one
CID 26367502
2-[[4-(dimethylamino)phenyl]methyl]-6-hydroxy-4H-1,4-benzoxazin-3-one
CID 82228734
(4S)-4-[[4-(dimethylamino)phenyl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 27234978
N-[[4-(dimethylamino)phenyl]methyl]-2-(methylamino)benzamide
CID 61378453
2-[4-(dimethylamino)phenyl]-3-(4-ethylphenyl)-1,2-dihydroquinazolin-4-one
CID 5084249
sodium 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate
CID 23674498
2-bromo-N-[2-[4-(dimethylamino)phenyl]ethyl]benzamide
CID 16889430

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(dimethylamino)phenyl]methyl]-3-oxo-1,2-dihydroindole-4-carboxylate?
The IUPAC name of (2S)-2-[[4-(dimethylamino)phenyl]methyl]-3-oxo-1,2-dihydroindole-4-carboxylate (CID 6985266) is (2S)-2-[[4-(dimethylamino)phenyl]methyl]-3-oxo-1,2-dihydroindole-4-carboxylate.
What is the SMILES notation for (2S)-2-[[4-(dimethylamino)phenyl]methyl]-3-oxo-1,2-dihydroindole-4-carboxylate?
The canonical SMILES for (2S)-2-[[4-(dimethylamino)phenyl]methyl]-3-oxo-1,2-dihydroindole-4-carboxylate is CN(C)c1ccc(C[C@@H]2Nc3cccc(C(=O)[O-])c3C2=O)cc1.
What is the InChIKey of (2S)-2-[[4-(dimethylamino)phenyl]methyl]-3-oxo-1,2-dihydroindole-4-carboxylate?
The InChIKey is WAOOYRLBLYAFQH-HNNXBMFYSA-M. The full InChI is InChI=1S/C18H18N2O3/c1-20(2)12-8-6-11(7-9-12)10-15-17(21)16-13(18(22)23)4-3-5-14(16)19-15/h3-9,15,19H,10H2,1-2H3,(H,22,23)/p-1/t15-/m0/s1.
What are the key properties of (2S)-2-[[4-(dimethylamino)phenyl]methyl]-3-oxo-1,2-dihydroindole-4-carboxylate?
(2S)-2-[[4-(dimethylamino)phenyl]methyl]-3-oxo-1,2-dihydroindole-4-carboxylate has a molecular weight of 309.35 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(dimethylamino)phenyl]methyl]-3-oxo-1,2-dihydroindole-4-carboxylate is sourced from PubChem (CID 6985266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).