(4E)-4-[[1-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one

C30H30N4O2 — CID 98199847

IUPAC(4E)-4-[[1-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1cn(C[C@H](O)CN(C)Cc2ccccc2)c2ccccc12
InChIInChI=1S/C30H30N4O2/c1-22-28(30(36)34(31-22)25-13-7-4-8-14-25)17-24-19-33(29-16-10-9-15-27(24)29)21-26(35)20-32(2)18-23-11-5-3-6-12-23/h3-17,19,26,35H,18,20-21H2,1-2H3/b28-17+/t26-/m1/s1
InChIKeyAASCVVRBCAYONM-UPKGHWAZSA-N
MW478.60 g/mol
LogP4.94
Rot. Bonds8

About (4E)-4-[[1-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one

(4E)-4-[[1-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 98199847) has the molecular formula C30H30N4O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is (4E)-4-[[1-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[[1-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID98199847
Molecular FormulaC30H30N4O2
Molecular Weight478.60 g/mol
Exact Mass478.24
IUPAC Name(4E)-4-[[1-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1cn(C[C@H](O)CN(C)Cc2ccccc2)c2ccccc12
InChIInChI=1S/C30H30N4O2/c1-22-28(30(36)34(31-22)25-13-7-4-8-14-25)17-24-19-33(29-16-10-9-15-27(24)29)21-26(35)20-32(2)18-23-11-5-3-6-12-23/h3-17,19,26,35H,18,20-21H2,1-2H3/b28-17+/t26-/m1/s1
InChIKeyAASCVVRBCAYONM-UPKGHWAZSA-N
XLogP4.94
TPSA61.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-hydroxy-3-[3-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]indol-1-yl]propyl]amino]acetate
CID 4901171
(4E)-5-methyl-4-[[1-[(4-methylpiperazine-1,4-diium-1-yl)methyl]indol-3-yl]methylidene]-2-phenylpyrazol-3-one
CID 7316320
(4E)-4-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 50872754
4-[(4Z)-4-[[1-(4-methoxy-2-methyl-4-oxobutyl)indol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 71175181
(4E)-2-(4-fluorophenyl)-4-[[1-[(2S)-2-hydroxy-3-(3-morpholin-4-ylpropylamino)propyl]indol-3-yl]methylidene]-5-methylpyrazol-3-one
CID 127053181
ethyl 1-[[3-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]indol-1-yl]methyl]piperidine-4-carboxylate
CID 4898008
5-methyl-4-(naphthalen-1-ylmethylidene)-2-phenylpyrazol-3-one
CID 695161
(4E)-5-methyl-4-(naphthalen-1-ylmethylidene)-2-phenylpyrazol-3-one
CID 6537378
(4E)-2-(3-fluorophenyl)-5-methyl-4-[[1-(oxiran-2-ylmethyl)indol-3-yl]methylidene]pyrazol-3-one
CID 127053444
(4Z)-4-[[benzyl(hydroxy)amino]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 2860693
5-methyl-2-phenyl-4-[[1-[(2-pyridin-3-ylpiperidin-1-yl)methyl]indol-3-yl]methylidene]pyrazol-3-one
CID 4900102
(4Z)-5-methyl-4-[(3-naphthalen-1-yl-1-phenylpyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one
CID 6197081

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[1-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4E)-4-[[1-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 98199847) is (4E)-4-[[1-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4E)-4-[[1-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4E)-4-[[1-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C/c1cn(C[C@H](O)CN(C)Cc2ccccc2)c2ccccc12.
What is the InChIKey of (4E)-4-[[1-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is AASCVVRBCAYONM-UPKGHWAZSA-N. The full InChI is InChI=1S/C30H30N4O2/c1-22-28(30(36)34(31-22)25-13-7-4-8-14-25)17-24-19-33(29-16-10-9-15-27(24)29)21-26(35)20-32(2)18-23-11-5-3-6-12-23/h3-17,19,26,35H,18,20-21H2,1-2H3/b28-17+/t26-/m1/s1.
What are the key properties of (4E)-4-[[1-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
(4E)-4-[[1-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 478.60 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[1-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 98199847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).