4-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C26H22N4O4 — CID 3945664

IUPAC4-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1c(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H22N4O4/c1-15-21(13-27-29-25(31)23-17-8-9-18(12-17)24(23)26(29)32)20-4-2-3-5-22(20)28(15)14-16-6-10-19(11-7-16)30(33)34/h2-11,13,17-18,23-24H,12,14H2,1H3
InChIKeyQOBMELXZZZSNBQ-UHFFFAOYSA-N
MW454.49 g/mol
LogP4.05
Rot. Bonds5

About 4-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 3945664) has the molecular formula C26H22N4O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is 4-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID3945664
Molecular FormulaC26H22N4O4
Molecular Weight454.49 g/mol
Exact Mass454.16
IUPAC Name4-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1c(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H22N4O4/c1-15-21(13-27-29-25(31)23-17-8-9-18(12-17)24(23)26(29)32)20-4-2-3-5-22(20)28(15)14-16-6-10-19(11-7-16)30(33)34/h2-11,13,17-18,23-24H,12,14H2,1H3
InChIKeyQOBMELXZZZSNBQ-UHFFFAOYSA-N
XLogP4.05
TPSA97.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 3945664) is 4-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1c(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is QOBMELXZZZSNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4/c1-15-21(13-27-29-25(31)23-17-8-9-18(12-17)24(23)26(29)32)20-4-2-3-5-22(20)28(15)14-16-6-10-19(11-7-16)30(33)34/h2-11,13,17-18,23-24H,12,14H2,1H3.
What are the key properties of 4-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 454.49 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 3945664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).