(3Z)-N-[3-(1,1-difluoropropyl)phenyl]-3-[formyl-[1-(3-methylbenzoyl)indol-6-yl]hydrazinylidene]-2-methylbutanamide

C31H30F2N4O3 — CID 155304072

IUPAC(3Z)-N-[3-(1,1-difluoropropyl)phenyl]-3-[formyl-[1-(3-methylbenzoyl)indol-6-yl]hydrazinylidene]-2-methylbutanamide
SMILESCCC(F)(F)c1cccc(NC(=O)C(C)/C(C)=N\N(C=O)c2ccc3ccn(C(=O)c4cccc(C)c4)c3c2)c1
InChIInChI=1S/C31H30F2N4O3/c1-5-31(32,33)25-10-7-11-26(17-25)34-29(39)21(3)22(4)35-37(19-38)27-13-12-23-14-15-36(28(23)18-27)30(40)24-9-6-8-20(2)16-24/h6-19,21H,5H2,1-4H3,(H,34,39)/b35-22-
InChIKeyULTBIVOCCRDFFR-QHDYCIAZSA-N
MW544.60 g/mol
LogP6.75
Rot. Bonds9

About (3Z)-N-[3-(1,1-difluoropropyl)phenyl]-3-[formyl-[1-(3-methylbenzoyl)indol-6-yl]hydrazinylidene]-2-methylbutanamide

(3Z)-N-[3-(1,1-difluoropropyl)phenyl]-3-[formyl-[1-(3-methylbenzoyl)indol-6-yl]hydrazinylidene]-2-methylbutanamide (PubChem CID 155304072) has the molecular formula C31H30F2N4O3 and a molecular weight of 544.60 g/mol. Its IUPAC name is (3Z)-N-[3-(1,1-difluoropropyl)phenyl]-3-[formyl-[1-(3-methylbenzoyl)indol-6-yl]hydrazinylidene]-2-methylbutanamide.

Molecular Properties

Compound Name(3Z)-N-[3-(1,1-difluoropropyl)phenyl]-3-[formyl-[1-(3-methylbenzoyl)indol-6-yl]hydrazinylidene]-2-methylbutanamide
PubChem CID155304072
Molecular FormulaC31H30F2N4O3
Molecular Weight544.60 g/mol
Exact Mass544.23
IUPAC Name(3Z)-N-[3-(1,1-difluoropropyl)phenyl]-3-[formyl-[1-(3-methylbenzoyl)indol-6-yl]hydrazinylidene]-2-methylbutanamide
SMILESCCC(F)(F)c1cccc(NC(=O)C(C)/C(C)=N\N(C=O)c2ccc3ccn(C(=O)c4cccc(C)c4)c3c2)c1
InChIInChI=1S/C31H30F2N4O3/c1-5-31(32,33)25-10-7-11-26(17-25)34-29(39)21(3)22(4)35-37(19-38)27-13-12-23-14-15-36(28(23)18-27)30(40)24-9-6-8-20(2)16-24/h6-19,21H,5H2,1-4H3,(H,34,39)/b35-22-
InChIKeyULTBIVOCCRDFFR-QHDYCIAZSA-N
XLogP6.75
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.60
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3Z)-N-[3-(1,1-difluoropropyl)phenyl]-3-[formyl-[1-(3-methylbenzoyl)indol-6-yl]hydrazinylidene]-2-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3Z)-3-[[4-(difluoromethoxy)phenyl]-formylhydrazinylidene]-N-[3-(1,1-difluoropropyl)phenyl]-2-methylbutanamide
CID 155311365
(3Z)-3-[(4-aminophenyl)-formylhydrazinylidene]-N-(3-ethylphenyl)-2-methylbutanamide
CID 155304079
1-[(2S)-butan-2-yl]-1-[4-[[(2S)-butan-2-yl]-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 98133141
N-[(2S,3S)-3-methyl-1-oxo-1-[3-(trifluoromethyl)anilino]pentan-2-yl]benzamide
CID 9138725
(2S)-N-(3-methylphenyl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 51943627
2-amino-3-methyl-N-[3-(trifluoromethyl)phenyl]pentanamide
CID 24706834
3-(ethylamino)-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 62853406
acetaldehyde;1-(1,1-difluoropropyl)-3-methylbenzene;3-[(3,4-dimethylphenyl)methoxy]-N-methylpentan-3-amine;ethane;2-methylpropane
CID 163242013
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 6915148
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
CID 7261315
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-acetamidobenzoate
CID 2636888
ethyl 4-[[3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]benzoate
CID 42707289

Frequently Asked Questions

What is the IUPAC name of (3Z)-N-[3-(1,1-difluoropropyl)phenyl]-3-[formyl-[1-(3-methylbenzoyl)indol-6-yl]hydrazinylidene]-2-methylbutanamide?
The IUPAC name of (3Z)-N-[3-(1,1-difluoropropyl)phenyl]-3-[formyl-[1-(3-methylbenzoyl)indol-6-yl]hydrazinylidene]-2-methylbutanamide (CID 155304072) is (3Z)-N-[3-(1,1-difluoropropyl)phenyl]-3-[formyl-[1-(3-methylbenzoyl)indol-6-yl]hydrazinylidene]-2-methylbutanamide.
What is the SMILES notation for (3Z)-N-[3-(1,1-difluoropropyl)phenyl]-3-[formyl-[1-(3-methylbenzoyl)indol-6-yl]hydrazinylidene]-2-methylbutanamide?
The canonical SMILES for (3Z)-N-[3-(1,1-difluoropropyl)phenyl]-3-[formyl-[1-(3-methylbenzoyl)indol-6-yl]hydrazinylidene]-2-methylbutanamide is CCC(F)(F)c1cccc(NC(=O)C(C)/C(C)=N\N(C=O)c2ccc3ccn(C(=O)c4cccc(C)c4)c3c2)c1.
What is the InChIKey of (3Z)-N-[3-(1,1-difluoropropyl)phenyl]-3-[formyl-[1-(3-methylbenzoyl)indol-6-yl]hydrazinylidene]-2-methylbutanamide?
The InChIKey is ULTBIVOCCRDFFR-QHDYCIAZSA-N. The full InChI is InChI=1S/C31H30F2N4O3/c1-5-31(32,33)25-10-7-11-26(17-25)34-29(39)21(3)22(4)35-37(19-38)27-13-12-23-14-15-36(28(23)18-27)30(40)24-9-6-8-20(2)16-24/h6-19,21H,5H2,1-4H3,(H,34,39)/b35-22-.
What are the key properties of (3Z)-N-[3-(1,1-difluoropropyl)phenyl]-3-[formyl-[1-(3-methylbenzoyl)indol-6-yl]hydrazinylidene]-2-methylbutanamide?
(3Z)-N-[3-(1,1-difluoropropyl)phenyl]-3-[formyl-[1-(3-methylbenzoyl)indol-6-yl]hydrazinylidene]-2-methylbutanamide has a molecular weight of 544.60 g/mol, XLogP of 6.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N-[3-(1,1-difluoropropyl)phenyl]-3-[formyl-[1-(3-methylbenzoyl)indol-6-yl]hydrazinylidene]-2-methylbutanamide is sourced from PubChem (CID 155304072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).