5-benzyl-4-[(3-benzyl-1-ethyl-3-methylindol-2-ylidene)methyl]-2-ethyl-5-methyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraene

C37H39IN2 — CID 143332433

IUPAC5-benzyl-4-[(3-benzyl-1-ethyl-3-methylindol-2-ylidene)methyl]-2-ethyl-5-methyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraene
SMILESCCN1I=C(C=C2N(CC)c3ccccc3C2(C)Cc2ccccc2)C(C)(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C37H39IN2/c1-5-39-32-23-15-13-21-30(32)37(4,27-29-19-11-8-12-20-29)35(39)25-34-36(3,26-28-17-9-7-10-18-28)31-22-14-16-24-33(31)40(6-2)38-34/h7-25H,5-6,26-27H2,1-4H3
InChIKeyTZFGXGDLACVUIF-UHFFFAOYSA-N
MW638.64 g/mol
LogP9.01
Rot. Bonds7

About 5-benzyl-4-[(3-benzyl-1-ethyl-3-methylindol-2-ylidene)methyl]-2-ethyl-5-methyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraene

5-benzyl-4-[(3-benzyl-1-ethyl-3-methylindol-2-ylidene)methyl]-2-ethyl-5-methyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraene (PubChem CID 143332433) has the molecular formula C37H39IN2 and a molecular weight of 638.64 g/mol. Its IUPAC name is 5-benzyl-4-[(3-benzyl-1-ethyl-3-methylindol-2-ylidene)methyl]-2-ethyl-5-methyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraene.

Molecular Properties

Compound Name5-benzyl-4-[(3-benzyl-1-ethyl-3-methylindol-2-ylidene)methyl]-2-ethyl-5-methyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraene
PubChem CID143332433
Molecular FormulaC37H39IN2
Molecular Weight638.64 g/mol
Exact Mass638.22
IUPAC Name5-benzyl-4-[(3-benzyl-1-ethyl-3-methylindol-2-ylidene)methyl]-2-ethyl-5-methyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraene
SMILESCCN1I=C(C=C2N(CC)c3ccccc3C2(C)Cc2ccccc2)C(C)(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C37H39IN2/c1-5-39-32-23-15-13-21-30(32)37(4,27-29-19-11-8-12-20-29)35(39)25-34-36(3,26-28-17-9-7-10-18-28)31-22-14-16-24-33(31)40(6-2)38-34/h7-25H,5-6,26-27H2,1-4H3
InChIKeyTZFGXGDLACVUIF-UHFFFAOYSA-N
XLogP9.01
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.64
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 5-benzyl-4-[(3-benzyl-1-ethyl-3-methylindol-2-ylidene)methyl]-2-ethyl-5-methyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraene 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 5-benzyl-4-[(3-benzyl-1-ethyl-3-methylindol-2-ylidene)methyl]-2-ethyl-5-methyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraene?
The IUPAC name of 5-benzyl-4-[(3-benzyl-1-ethyl-3-methylindol-2-ylidene)methyl]-2-ethyl-5-methyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraene (CID 143332433) is 5-benzyl-4-[(3-benzyl-1-ethyl-3-methylindol-2-ylidene)methyl]-2-ethyl-5-methyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraene.
What is the SMILES notation for 5-benzyl-4-[(3-benzyl-1-ethyl-3-methylindol-2-ylidene)methyl]-2-ethyl-5-methyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraene?
The canonical SMILES for 5-benzyl-4-[(3-benzyl-1-ethyl-3-methylindol-2-ylidene)methyl]-2-ethyl-5-methyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraene is CCN1I=C(C=C2N(CC)c3ccccc3C2(C)Cc2ccccc2)C(C)(Cc2ccccc2)c2ccccc21.
What is the InChIKey of 5-benzyl-4-[(3-benzyl-1-ethyl-3-methylindol-2-ylidene)methyl]-2-ethyl-5-methyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraene?
The InChIKey is TZFGXGDLACVUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39IN2/c1-5-39-32-23-15-13-21-30(32)37(4,27-29-19-11-8-12-20-29)35(39)25-34-36(3,26-28-17-9-7-10-18-28)31-22-14-16-24-33(31)40(6-2)38-34/h7-25H,5-6,26-27H2,1-4H3.
What are the key properties of 5-benzyl-4-[(3-benzyl-1-ethyl-3-methylindol-2-ylidene)methyl]-2-ethyl-5-methyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraene?
5-benzyl-4-[(3-benzyl-1-ethyl-3-methylindol-2-ylidene)methyl]-2-ethyl-5-methyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraene has a molecular weight of 638.64 g/mol, XLogP of 9.01, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-[(3-benzyl-1-ethyl-3-methylindol-2-ylidene)methyl]-2-ethyl-5-methyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraene is sourced from PubChem (CID 143332433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).