4-iodo-1-(4-methylbenzoyl)indole-3-carbaldehyde

C17H12INO2 — CID 155678224

IUPAC4-iodo-1-(4-methylbenzoyl)indole-3-carbaldehyde
SMILESCc1ccc(C(=O)n2cc(C=O)c3c(I)cccc32)cc1
InChIInChI=1S/C17H12INO2/c1-11-5-7-12(8-6-11)17(21)19-9-13(10-20)16-14(18)3-2-4-15(16)19/h2-10H,1H3
InChIKeyZXLHCRLSXNWNPY-UHFFFAOYSA-N
MW389.19 g/mol
LogP4.06
Rot. Bonds2

About 4-iodo-1-(4-methylbenzoyl)indole-3-carbaldehyde

4-iodo-1-(4-methylbenzoyl)indole-3-carbaldehyde (PubChem CID 155678224) has the molecular formula C17H12INO2 and a molecular weight of 389.19 g/mol. Its IUPAC name is 4-iodo-1-(4-methylbenzoyl)indole-3-carbaldehyde.

Molecular Properties

Compound Name4-iodo-1-(4-methylbenzoyl)indole-3-carbaldehyde
PubChem CID155678224
Molecular FormulaC17H12INO2
Molecular Weight389.19 g/mol
Exact Mass388.99
IUPAC Name4-iodo-1-(4-methylbenzoyl)indole-3-carbaldehyde
SMILESCc1ccc(C(=O)n2cc(C=O)c3c(I)cccc32)cc1
InChIInChI=1S/C17H12INO2/c1-11-5-7-12(8-6-11)17(21)19-9-13(10-20)16-14(18)3-2-4-15(16)19/h2-10H,1H3
InChIKeyZXLHCRLSXNWNPY-UHFFFAOYSA-N
XLogP4.06
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.19
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-(4-methylbenzoyl)indole-3-carbaldehyde?
The IUPAC name of 4-iodo-1-(4-methylbenzoyl)indole-3-carbaldehyde (CID 155678224) is 4-iodo-1-(4-methylbenzoyl)indole-3-carbaldehyde.
What is the SMILES notation for 4-iodo-1-(4-methylbenzoyl)indole-3-carbaldehyde?
The canonical SMILES for 4-iodo-1-(4-methylbenzoyl)indole-3-carbaldehyde is Cc1ccc(C(=O)n2cc(C=O)c3c(I)cccc32)cc1.
What is the InChIKey of 4-iodo-1-(4-methylbenzoyl)indole-3-carbaldehyde?
The InChIKey is ZXLHCRLSXNWNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12INO2/c1-11-5-7-12(8-6-11)17(21)19-9-13(10-20)16-14(18)3-2-4-15(16)19/h2-10H,1H3.
What are the key properties of 4-iodo-1-(4-methylbenzoyl)indole-3-carbaldehyde?
4-iodo-1-(4-methylbenzoyl)indole-3-carbaldehyde has a molecular weight of 389.19 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-(4-methylbenzoyl)indole-3-carbaldehyde is sourced from PubChem (CID 155678224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).