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

C24H18N2O — CID 100950087

IUPAC2-[bis(1H-indol-3-yl)methyl]benzaldehyde
SMILESO=Cc1ccccc1C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C24H18N2O/c27-15-16-7-1-2-8-17(16)24(20-13-25-22-11-5-3-9-18(20)22)21-14-26-23-12-6-4-10-19(21)23/h1-15,24-26H
InChIKeyLKOAFAHXYPLORQ-UHFFFAOYSA-N
MW350.42 g/mol
LogP5.64
Rot. Bonds4

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

2-[bis(1H-indol-3-yl)methyl]benzaldehyde (PubChem CID 100950087) has the molecular formula C24H18N2O and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[bis(1H-indol-3-yl)methyl]benzaldehyde.

Molecular Properties

Compound Name2-[bis(1H-indol-3-yl)methyl]benzaldehyde
PubChem CID100950087
Molecular FormulaC24H18N2O
Molecular Weight350.42 g/mol
Exact Mass350.14
IUPAC Name2-[bis(1H-indol-3-yl)methyl]benzaldehyde
SMILESO=Cc1ccccc1C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C24H18N2O/c27-15-16-7-1-2-8-17(16)24(20-13-25-22-11-5-3-9-18(20)22)21-14-26-23-12-6-4-10-19(21)23/h1-15,24-26H
InChIKeyLKOAFAHXYPLORQ-UHFFFAOYSA-N
XLogP5.64
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.42
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-2-(1H-indol-3-yl)acetaldehyde
CID 175028483
[2-[bis(1H-indol-3-yl)methyl]phenyl] sulfamate
CID 156903035
3-propan-2-yl-1H-indole
CID 12534824
1-[bis(1H-indol-3-yl)methyl]-2H-isoindole
CID 155935017
2-amino-3-(1H-indol-3-yl)butanal
CID 174494789
4-[3H-inden-1-yl(1H-indol-3-yl)methyl]benzaldehyde
CID 159608053
3-[1H-indol-3-yl-(4-methoxynaphthalen-1-yl)methyl]-1H-indole
CID 4200527
3-[3H-inden-1-yl(1H-indol-3-yl)methyl]-1H-indole
CID 157471669
1H-indole-3-carbaldehyde;1H-indole-3-carboxylic acid
CID 87759700
1-(1H-indol-3-yl)prop-2-en-1-amine
CID 55294436
2-[(3-bromophenyl)-(1H-indol-3-yl)methyl]phenol
CID 172711246
2-amino-3-(1H-indol-3-yl)propanoic acid;2-hydroxybenzaldehyde;zinc
CID 175507605

Frequently Asked Questions

What is the IUPAC name of 2-[bis(1H-indol-3-yl)methyl]benzaldehyde?
The IUPAC name of 2-[bis(1H-indol-3-yl)methyl]benzaldehyde (CID 100950087) is 2-[bis(1H-indol-3-yl)methyl]benzaldehyde.
What is the SMILES notation for 2-[bis(1H-indol-3-yl)methyl]benzaldehyde?
The canonical SMILES for 2-[bis(1H-indol-3-yl)methyl]benzaldehyde is O=Cc1ccccc1C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12.
What is the InChIKey of 2-[bis(1H-indol-3-yl)methyl]benzaldehyde?
The InChIKey is LKOAFAHXYPLORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O/c27-15-16-7-1-2-8-17(16)24(20-13-25-22-11-5-3-9-18(20)22)21-14-26-23-12-6-4-10-19(21)23/h1-15,24-26H.
What are the key properties of 2-[bis(1H-indol-3-yl)methyl]benzaldehyde?
2-[bis(1H-indol-3-yl)methyl]benzaldehyde has a molecular weight of 350.42 g/mol, XLogP of 5.64, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(1H-indol-3-yl)methyl]benzaldehyde is sourced from PubChem (CID 100950087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).