2-[(5-chloro-1H-indol-3-yl)methyl]-1H-indole-3-carbaldehyde

C18H13ClN2O — CID 118709590

IUPAC2-[(5-chloro-1H-indol-3-yl)methyl]-1H-indole-3-carbaldehyde
SMILESO=Cc1c(Cc2c[nH]c3ccc(Cl)cc23)[nH]c2ccccc12
InChIInChI=1S/C18H13ClN2O/c19-12-5-6-16-14(8-12)11(9-20-16)7-18-15(10-22)13-3-1-2-4-17(13)21-18/h1-6,8-10,20-21H,7H2
InChIKeyIDDUUHHPSKLXPI-UHFFFAOYSA-N
MW308.77 g/mol
LogP4.71
Rot. Bonds3

About 2-[(5-chloro-1H-indol-3-yl)methyl]-1H-indole-3-carbaldehyde

2-[(5-chloro-1H-indol-3-yl)methyl]-1H-indole-3-carbaldehyde (PubChem CID 118709590) has the molecular formula C18H13ClN2O and a molecular weight of 308.77 g/mol. Its IUPAC name is 2-[(5-chloro-1H-indol-3-yl)methyl]-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name2-[(5-chloro-1H-indol-3-yl)methyl]-1H-indole-3-carbaldehyde
PubChem CID118709590
Molecular FormulaC18H13ClN2O
Molecular Weight308.77 g/mol
Exact Mass308.07
IUPAC Name2-[(5-chloro-1H-indol-3-yl)methyl]-1H-indole-3-carbaldehyde
SMILESO=Cc1c(Cc2c[nH]c3ccc(Cl)cc23)[nH]c2ccccc12
InChIInChI=1S/C18H13ClN2O/c19-12-5-6-16-14(8-12)11(9-20-16)7-18-15(10-22)13-3-1-2-4-17(13)21-18/h1-6,8-10,20-21H,7H2
InChIKeyIDDUUHHPSKLXPI-UHFFFAOYSA-N
XLogP4.71
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1H-indol-3-yl)methyl]-1H-indole-3-carbaldehyde?
The IUPAC name of 2-[(5-chloro-1H-indol-3-yl)methyl]-1H-indole-3-carbaldehyde (CID 118709590) is 2-[(5-chloro-1H-indol-3-yl)methyl]-1H-indole-3-carbaldehyde.
What is the SMILES notation for 2-[(5-chloro-1H-indol-3-yl)methyl]-1H-indole-3-carbaldehyde?
The canonical SMILES for 2-[(5-chloro-1H-indol-3-yl)methyl]-1H-indole-3-carbaldehyde is O=Cc1c(Cc2c[nH]c3ccc(Cl)cc23)[nH]c2ccccc12.
What is the InChIKey of 2-[(5-chloro-1H-indol-3-yl)methyl]-1H-indole-3-carbaldehyde?
The InChIKey is IDDUUHHPSKLXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O/c19-12-5-6-16-14(8-12)11(9-20-16)7-18-15(10-22)13-3-1-2-4-17(13)21-18/h1-6,8-10,20-21H,7H2.
What are the key properties of 2-[(5-chloro-1H-indol-3-yl)methyl]-1H-indole-3-carbaldehyde?
2-[(5-chloro-1H-indol-3-yl)methyl]-1H-indole-3-carbaldehyde has a molecular weight of 308.77 g/mol, XLogP of 4.71, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1H-indol-3-yl)methyl]-1H-indole-3-carbaldehyde is sourced from PubChem (CID 118709590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).