5-methyl-2-phenyl-4-[[1-[(2-pyridin-3-ylpiperidin-1-yl)methyl]indol-3-yl]methylidene]pyrazol-3-one

C30H29N5O — CID 4900102

IUPAC5-methyl-2-phenyl-4-[[1-[(2-pyridin-3-ylpiperidin-1-yl)methyl]indol-3-yl]methylidene]pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1=Cc1cn(CN2CCCCC2c2cccnc2)c2ccccc12
InChIInChI=1S/C30H29N5O/c1-22-27(30(36)35(32-22)25-11-3-2-4-12-25)18-24-20-34(29-15-6-5-13-26(24)29)21-33-17-8-7-14-28(33)23-10-9-16-31-19-23/h2-6,9-13,15-16,18-20,28H,7-8,14,17,21H2,1H3
InChIKeyMCTSEWCNTCAFGI-UHFFFAOYSA-N
MW475.60 g/mol
LogP6.03
Rot. Bonds5

About 5-methyl-2-phenyl-4-[[1-[(2-pyridin-3-ylpiperidin-1-yl)methyl]indol-3-yl]methylidene]pyrazol-3-one

5-methyl-2-phenyl-4-[[1-[(2-pyridin-3-ylpiperidin-1-yl)methyl]indol-3-yl]methylidene]pyrazol-3-one (PubChem CID 4900102) has the molecular formula C30H29N5O and a molecular weight of 475.60 g/mol. Its IUPAC name is 5-methyl-2-phenyl-4-[[1-[(2-pyridin-3-ylpiperidin-1-yl)methyl]indol-3-yl]methylidene]pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-phenyl-4-[[1-[(2-pyridin-3-ylpiperidin-1-yl)methyl]indol-3-yl]methylidene]pyrazol-3-one
PubChem CID4900102
Molecular FormulaC30H29N5O
Molecular Weight475.60 g/mol
Exact Mass475.24
IUPAC Name5-methyl-2-phenyl-4-[[1-[(2-pyridin-3-ylpiperidin-1-yl)methyl]indol-3-yl]methylidene]pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1=Cc1cn(CN2CCCCC2c2cccnc2)c2ccccc12
InChIInChI=1S/C30H29N5O/c1-22-27(30(36)35(32-22)25-11-3-2-4-12-25)18-24-20-34(29-15-6-5-13-26(24)29)21-33-17-8-7-14-28(33)23-10-9-16-31-19-23/h2-6,9-13,15-16,18-20,28H,7-8,14,17,21H2,1H3
InChIKeyMCTSEWCNTCAFGI-UHFFFAOYSA-N
XLogP6.03
TPSA53.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.60
LogP ≤ 56.03
H-Bond Donors ≤ 50
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

ethyl 1-[[3-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]indol-1-yl]methyl]piperidine-4-carboxylate
CID 4898008
(4E)-5-methyl-4-[[1-[(4-methylpiperazine-1,4-diium-1-yl)methyl]indol-3-yl]methylidene]-2-phenylpyrazol-3-one
CID 7316320
(4E)-2-(3-fluorophenyl)-5-methyl-4-[[1-(oxiran-2-ylmethyl)indol-3-yl]methylidene]pyrazol-3-one
CID 127053444
(4E)-5-methyl-4-(naphthalen-1-ylmethylidene)-2-phenylpyrazol-3-one
CID 6537378
4-[(4Z)-4-[[1-(4-methoxy-2-methyl-4-oxobutyl)indol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 71175181
2-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]isoindole-1,3-dione
CID 51644910
methyl 2-[[2-hydroxy-3-[3-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]indol-1-yl]propyl]amino]acetate
CID 4901171
N-[2-hydroxy-1-[(2-pyridin-3-ylpiperidin-1-yl)methyl]indol-3-yl]iminobenzamide
CID 135652608
5,5-diphenyl-3-[[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]imidazolidine-2,4-dione
CID 35947653
(4Z)-4-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126037153
4-[(2-bromophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132897067
3-[(2S)-1-[(3S)-3-phenylbutyl]piperidin-2-yl]pyridine
CID 124758484

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-phenyl-4-[[1-[(2-pyridin-3-ylpiperidin-1-yl)methyl]indol-3-yl]methylidene]pyrazol-3-one?
The IUPAC name of 5-methyl-2-phenyl-4-[[1-[(2-pyridin-3-ylpiperidin-1-yl)methyl]indol-3-yl]methylidene]pyrazol-3-one (CID 4900102) is 5-methyl-2-phenyl-4-[[1-[(2-pyridin-3-ylpiperidin-1-yl)methyl]indol-3-yl]methylidene]pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-phenyl-4-[[1-[(2-pyridin-3-ylpiperidin-1-yl)methyl]indol-3-yl]methylidene]pyrazol-3-one?
The canonical SMILES for 5-methyl-2-phenyl-4-[[1-[(2-pyridin-3-ylpiperidin-1-yl)methyl]indol-3-yl]methylidene]pyrazol-3-one is CC1=NN(c2ccccc2)C(=O)C1=Cc1cn(CN2CCCCC2c2cccnc2)c2ccccc12.
What is the InChIKey of 5-methyl-2-phenyl-4-[[1-[(2-pyridin-3-ylpiperidin-1-yl)methyl]indol-3-yl]methylidene]pyrazol-3-one?
The InChIKey is MCTSEWCNTCAFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O/c1-22-27(30(36)35(32-22)25-11-3-2-4-12-25)18-24-20-34(29-15-6-5-13-26(24)29)21-33-17-8-7-14-28(33)23-10-9-16-31-19-23/h2-6,9-13,15-16,18-20,28H,7-8,14,17,21H2,1H3.
What are the key properties of 5-methyl-2-phenyl-4-[[1-[(2-pyridin-3-ylpiperidin-1-yl)methyl]indol-3-yl]methylidene]pyrazol-3-one?
5-methyl-2-phenyl-4-[[1-[(2-pyridin-3-ylpiperidin-1-yl)methyl]indol-3-yl]methylidene]pyrazol-3-one has a molecular weight of 475.60 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-phenyl-4-[[1-[(2-pyridin-3-ylpiperidin-1-yl)methyl]indol-3-yl]methylidene]pyrazol-3-one is sourced from PubChem (CID 4900102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).