3-chloro-9-methyl-5,6,7,8-tetrahydropyrido[3,4-b]indole-1-carbaldehyde

C13H13ClN2O — CID 102281813

IUPAC3-chloro-9-methyl-5,6,7,8-tetrahydropyrido[3,4-b]indole-1-carbaldehyde
SMILESCn1c2c(c3cc(Cl)nc(C=O)c31)CCCC2
InChIInChI=1S/C13H13ClN2O/c1-16-11-5-3-2-4-8(11)9-6-12(14)15-10(7-17)13(9)16/h6-7H,2-5H2,1H3
InChIKeyUFZVCUNQFNKZKW-UHFFFAOYSA-N
MW248.71 g/mol
LogP2.92
Rot. Bonds1

About 3-chloro-9-methyl-5,6,7,8-tetrahydropyrido[3,4-b]indole-1-carbaldehyde

3-chloro-9-methyl-5,6,7,8-tetrahydropyrido[3,4-b]indole-1-carbaldehyde (PubChem CID 102281813) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 3-chloro-9-methyl-5,6,7,8-tetrahydropyrido[3,4-b]indole-1-carbaldehyde.

Molecular Properties

Compound Name3-chloro-9-methyl-5,6,7,8-tetrahydropyrido[3,4-b]indole-1-carbaldehyde
PubChem CID102281813
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name3-chloro-9-methyl-5,6,7,8-tetrahydropyrido[3,4-b]indole-1-carbaldehyde
SMILESCn1c2c(c3cc(Cl)nc(C=O)c31)CCCC2
InChIInChI=1S/C13H13ClN2O/c1-16-11-5-3-2-4-8(11)9-6-12(14)15-10(7-17)13(9)16/h6-7H,2-5H2,1H3
InChIKeyUFZVCUNQFNKZKW-UHFFFAOYSA-N
XLogP2.92
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-9-methyl-5,6,7,8-tetrahydropyrido[3,4-b]indole-1-carbaldehyde?
The IUPAC name of 3-chloro-9-methyl-5,6,7,8-tetrahydropyrido[3,4-b]indole-1-carbaldehyde (CID 102281813) is 3-chloro-9-methyl-5,6,7,8-tetrahydropyrido[3,4-b]indole-1-carbaldehyde.
What is the SMILES notation for 3-chloro-9-methyl-5,6,7,8-tetrahydropyrido[3,4-b]indole-1-carbaldehyde?
The canonical SMILES for 3-chloro-9-methyl-5,6,7,8-tetrahydropyrido[3,4-b]indole-1-carbaldehyde is Cn1c2c(c3cc(Cl)nc(C=O)c31)CCCC2.
What is the InChIKey of 3-chloro-9-methyl-5,6,7,8-tetrahydropyrido[3,4-b]indole-1-carbaldehyde?
The InChIKey is UFZVCUNQFNKZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-16-11-5-3-2-4-8(11)9-6-12(14)15-10(7-17)13(9)16/h6-7H,2-5H2,1H3.
What are the key properties of 3-chloro-9-methyl-5,6,7,8-tetrahydropyrido[3,4-b]indole-1-carbaldehyde?
3-chloro-9-methyl-5,6,7,8-tetrahydropyrido[3,4-b]indole-1-carbaldehyde has a molecular weight of 248.71 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-9-methyl-5,6,7,8-tetrahydropyrido[3,4-b]indole-1-carbaldehyde is sourced from PubChem (CID 102281813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).