(2Z)-N-(3,3-dimethyl-1,2-dihydroinden-5-yl)-2-[[2-hydroxy-3-(3-methylphenyl)phenyl]hydrazinylidene]-3-iminobutanamide;formic acid

C29H32N4O4 — CID 143836220

IUPAC(2Z)-N-(3,3-dimethyl-1,2-dihydroinden-5-yl)-2-[[2-hydroxy-3-(3-methylphenyl)phenyl]hydrazinylidene]-3-iminobutanamide;formic acid
SMILESO=CO.[H]/N=C(C)/C(=N/Nc1cccc(-c2cccc(C)c2)c1O)C(=O)Nc1ccc2c(c1)C(C)(C)CC2
InChIInChI=1S/C28H30N4O2.CH2O2/c1-17-7-5-8-20(15-17)22-9-6-10-24(26(22)33)31-32-25(18(2)29)27(34)30-21-12-11-19-13-14-28(3,4)23(19)16-21;2-1-3/h5-12,15-16,29,31,33H,13-14H2,1-4H3,(H,30,34);1H,(H,2,3)/b29-18+,32-25-;
InChIKeySMTOKBVKQKNFGA-GEBCXDIQSA-N
MW500.60 g/mol
LogP5.74
Rot. Bonds6

About (2Z)-N-(3,3-dimethyl-1,2-dihydroinden-5-yl)-2-[[2-hydroxy-3-(3-methylphenyl)phenyl]hydrazinylidene]-3-iminobutanamide;formic acid

(2Z)-N-(3,3-dimethyl-1,2-dihydroinden-5-yl)-2-[[2-hydroxy-3-(3-methylphenyl)phenyl]hydrazinylidene]-3-iminobutanamide;formic acid (PubChem CID 143836220) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is (2Z)-N-(3,3-dimethyl-1,2-dihydroinden-5-yl)-2-[[2-hydroxy-3-(3-methylphenyl)phenyl]hydrazinylidene]-3-iminobutanamide;formic acid.

Molecular Properties

Compound Name(2Z)-N-(3,3-dimethyl-1,2-dihydroinden-5-yl)-2-[[2-hydroxy-3-(3-methylphenyl)phenyl]hydrazinylidene]-3-iminobutanamide;formic acid
PubChem CID143836220
Molecular FormulaC29H32N4O4
Molecular Weight500.60 g/mol
Exact Mass500.24
IUPAC Name(2Z)-N-(3,3-dimethyl-1,2-dihydroinden-5-yl)-2-[[2-hydroxy-3-(3-methylphenyl)phenyl]hydrazinylidene]-3-iminobutanamide;formic acid
SMILESO=CO.[H]/N=C(C)/C(=N/Nc1cccc(-c2cccc(C)c2)c1O)C(=O)Nc1ccc2c(c1)C(C)(C)CC2
InChIInChI=1S/C28H30N4O2.CH2O2/c1-17-7-5-8-20(15-17)22-9-6-10-24(26(22)33)31-32-25(18(2)29)27(34)30-21-12-11-19-13-14-28(3,4)23(19)16-21;2-1-3/h5-12,15-16,29,31,33H,13-14H2,1-4H3,(H,30,34);1H,(H,2,3)/b29-18+,32-25-;
InChIKeySMTOKBVKQKNFGA-GEBCXDIQSA-N
XLogP5.74
TPSA134.87 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 55.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-N-(3,3-dimethyl-1,2-dihydroinden-5-yl)-2-[[2-hydroxy-3-(3-methylphenyl)phenyl]hydrazinylidene]-3-iminobutanamide;formic acid?
The IUPAC name of (2Z)-N-(3,3-dimethyl-1,2-dihydroinden-5-yl)-2-[[2-hydroxy-3-(3-methylphenyl)phenyl]hydrazinylidene]-3-iminobutanamide;formic acid (CID 143836220) is (2Z)-N-(3,3-dimethyl-1,2-dihydroinden-5-yl)-2-[[2-hydroxy-3-(3-methylphenyl)phenyl]hydrazinylidene]-3-iminobutanamide;formic acid.
What is the SMILES notation for (2Z)-N-(3,3-dimethyl-1,2-dihydroinden-5-yl)-2-[[2-hydroxy-3-(3-methylphenyl)phenyl]hydrazinylidene]-3-iminobutanamide;formic acid?
The canonical SMILES for (2Z)-N-(3,3-dimethyl-1,2-dihydroinden-5-yl)-2-[[2-hydroxy-3-(3-methylphenyl)phenyl]hydrazinylidene]-3-iminobutanamide;formic acid is O=CO.[H]/N=C(C)/C(=N/Nc1cccc(-c2cccc(C)c2)c1O)C(=O)Nc1ccc2c(c1)C(C)(C)CC2.
What is the InChIKey of (2Z)-N-(3,3-dimethyl-1,2-dihydroinden-5-yl)-2-[[2-hydroxy-3-(3-methylphenyl)phenyl]hydrazinylidene]-3-iminobutanamide;formic acid?
The InChIKey is SMTOKBVKQKNFGA-GEBCXDIQSA-N. The full InChI is InChI=1S/C28H30N4O2.CH2O2/c1-17-7-5-8-20(15-17)22-9-6-10-24(26(22)33)31-32-25(18(2)29)27(34)30-21-12-11-19-13-14-28(3,4)23(19)16-21;2-1-3/h5-12,15-16,29,31,33H,13-14H2,1-4H3,(H,30,34);1H,(H,2,3)/b29-18+,32-25-;.
What are the key properties of (2Z)-N-(3,3-dimethyl-1,2-dihydroinden-5-yl)-2-[[2-hydroxy-3-(3-methylphenyl)phenyl]hydrazinylidene]-3-iminobutanamide;formic acid?
(2Z)-N-(3,3-dimethyl-1,2-dihydroinden-5-yl)-2-[[2-hydroxy-3-(3-methylphenyl)phenyl]hydrazinylidene]-3-iminobutanamide;formic acid has a molecular weight of 500.60 g/mol, XLogP of 5.74, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-(3,3-dimethyl-1,2-dihydroinden-5-yl)-2-[[2-hydroxy-3-(3-methylphenyl)phenyl]hydrazinylidene]-3-iminobutanamide;formic acid is sourced from PubChem (CID 143836220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).