3-[bis(1H-indol-3-yl)methyl]-1H-indole-2-carbaldehyde

C26H19N3O — CID 156581345

IUPAC3-[bis(1H-indol-3-yl)methyl]-1H-indole-2-carbaldehyde
SMILESO=Cc1[nH]c2ccccc2c1C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C26H19N3O/c30-15-24-26(18-9-3-6-12-23(18)29-24)25(19-13-27-21-10-4-1-7-16(19)21)20-14-28-22-11-5-2-8-17(20)22/h1-15,25,27-29H
InChIKeyLUNVMCYAUVPSCN-UHFFFAOYSA-N
MW389.46 g/mol
LogP6.12
Rot. Bonds4

About 3-[bis(1H-indol-3-yl)methyl]-1H-indole-2-carbaldehyde

3-[bis(1H-indol-3-yl)methyl]-1H-indole-2-carbaldehyde (PubChem CID 156581345) has the molecular formula C26H19N3O and a molecular weight of 389.46 g/mol. Its IUPAC name is 3-[bis(1H-indol-3-yl)methyl]-1H-indole-2-carbaldehyde.

Molecular Properties

Compound Name3-[bis(1H-indol-3-yl)methyl]-1H-indole-2-carbaldehyde
PubChem CID156581345
Molecular FormulaC26H19N3O
Molecular Weight389.46 g/mol
Exact Mass389.15
IUPAC Name3-[bis(1H-indol-3-yl)methyl]-1H-indole-2-carbaldehyde
SMILESO=Cc1[nH]c2ccccc2c1C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C26H19N3O/c30-15-24-26(18-9-3-6-12-23(18)29-24)25(19-13-27-21-10-4-1-7-16(19)21)20-14-28-22-11-5-2-8-17(20)22/h1-15,25,27-29H
InChIKeyLUNVMCYAUVPSCN-UHFFFAOYSA-N
XLogP6.12
TPSA64.44 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.46
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3-[bis(1H-indol-3-yl)methyl]-1H-indole-2-carbaldehyde 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 3-[bis(1H-indol-3-yl)methyl]-1H-indole-2-carbaldehyde?
The IUPAC name of 3-[bis(1H-indol-3-yl)methyl]-1H-indole-2-carbaldehyde (CID 156581345) is 3-[bis(1H-indol-3-yl)methyl]-1H-indole-2-carbaldehyde.
What is the SMILES notation for 3-[bis(1H-indol-3-yl)methyl]-1H-indole-2-carbaldehyde?
The canonical SMILES for 3-[bis(1H-indol-3-yl)methyl]-1H-indole-2-carbaldehyde is O=Cc1[nH]c2ccccc2c1C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12.
What is the InChIKey of 3-[bis(1H-indol-3-yl)methyl]-1H-indole-2-carbaldehyde?
The InChIKey is LUNVMCYAUVPSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O/c30-15-24-26(18-9-3-6-12-23(18)29-24)25(19-13-27-21-10-4-1-7-16(19)21)20-14-28-22-11-5-2-8-17(20)22/h1-15,25,27-29H.
What are the key properties of 3-[bis(1H-indol-3-yl)methyl]-1H-indole-2-carbaldehyde?
3-[bis(1H-indol-3-yl)methyl]-1H-indole-2-carbaldehyde has a molecular weight of 389.46 g/mol, XLogP of 6.12, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(1H-indol-3-yl)methyl]-1H-indole-2-carbaldehyde is sourced from PubChem (CID 156581345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).