1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-7-carbaldehyde

C14H12ClN3O — CID 102910161

IUPAC1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-7-carbaldehyde
SMILESCn1c(Cl)cnc1Cn1ccc2cccc(C=O)c21
InChIInChI=1S/C14H12ClN3O/c1-17-12(15)7-16-13(17)8-18-6-5-10-3-2-4-11(9-19)14(10)18/h2-7,9H,8H2,1H3
InChIKeyJNGQHFQCCOTPOE-UHFFFAOYSA-N
MW273.72 g/mol
LogP2.89
Rot. Bonds3

About 1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-7-carbaldehyde

1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-7-carbaldehyde (PubChem CID 102910161) has the molecular formula C14H12ClN3O and a molecular weight of 273.72 g/mol. Its IUPAC name is 1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-7-carbaldehyde.

Molecular Properties

Compound Name1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-7-carbaldehyde
PubChem CID102910161
Molecular FormulaC14H12ClN3O
Molecular Weight273.72 g/mol
Exact Mass273.07
IUPAC Name1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-7-carbaldehyde
SMILESCn1c(Cl)cnc1Cn1ccc2cccc(C=O)c21
InChIInChI=1S/C14H12ClN3O/c1-17-12(15)7-16-13(17)8-18-6-5-10-3-2-4-11(9-19)14(10)18/h2-7,9H,8H2,1H3
InChIKeyJNGQHFQCCOTPOE-UHFFFAOYSA-N
XLogP2.89
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-7-carbaldehyde?
The IUPAC name of 1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-7-carbaldehyde (CID 102910161) is 1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-7-carbaldehyde.
What is the SMILES notation for 1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-7-carbaldehyde?
The canonical SMILES for 1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-7-carbaldehyde is Cn1c(Cl)cnc1Cn1ccc2cccc(C=O)c21.
What is the InChIKey of 1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-7-carbaldehyde?
The InChIKey is JNGQHFQCCOTPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O/c1-17-12(15)7-16-13(17)8-18-6-5-10-3-2-4-11(9-19)14(10)18/h2-7,9H,8H2,1H3.
What are the key properties of 1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-7-carbaldehyde?
1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-7-carbaldehyde has a molecular weight of 273.72 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-7-carbaldehyde is sourced from PubChem (CID 102910161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).