2-chloro-9H-pyrido[2,3-b]indole-6-carbaldehyde

C12H7ClN2O — CID 87140887

IUPAC2-chloro-9H-pyrido[2,3-b]indole-6-carbaldehyde
SMILESO=Cc1ccc2[nH]c3nc(Cl)ccc3c2c1
InChIInChI=1S/C12H7ClN2O/c13-11-4-2-8-9-5-7(6-16)1-3-10(9)14-12(8)15-11/h1-6H,(H,14,15)
InChIKeyOHNDHECLFKTWIA-UHFFFAOYSA-N
MW230.65 g/mol
LogP3.18
Rot. Bonds1

About 2-chloro-9H-pyrido[2,3-b]indole-6-carbaldehyde

2-chloro-9H-pyrido[2,3-b]indole-6-carbaldehyde (PubChem CID 87140887) has the molecular formula C12H7ClN2O and a molecular weight of 230.65 g/mol. Its IUPAC name is 2-chloro-9H-pyrido[2,3-b]indole-6-carbaldehyde.

Molecular Properties

Compound Name2-chloro-9H-pyrido[2,3-b]indole-6-carbaldehyde
PubChem CID87140887
Molecular FormulaC12H7ClN2O
Molecular Weight230.65 g/mol
Exact Mass230.02
IUPAC Name2-chloro-9H-pyrido[2,3-b]indole-6-carbaldehyde
SMILESO=Cc1ccc2[nH]c3nc(Cl)ccc3c2c1
InChIInChI=1S/C12H7ClN2O/c13-11-4-2-8-9-5-7(6-16)1-3-10(9)14-12(8)15-11/h1-6H,(H,14,15)
InChIKeyOHNDHECLFKTWIA-UHFFFAOYSA-N
XLogP3.18
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.65
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-chloro-9H-pyrido[2,3-b]indole-6-carbaldehyde?
The IUPAC name of 2-chloro-9H-pyrido[2,3-b]indole-6-carbaldehyde (CID 87140887) is 2-chloro-9H-pyrido[2,3-b]indole-6-carbaldehyde.
What is the SMILES notation for 2-chloro-9H-pyrido[2,3-b]indole-6-carbaldehyde?
The canonical SMILES for 2-chloro-9H-pyrido[2,3-b]indole-6-carbaldehyde is O=Cc1ccc2[nH]c3nc(Cl)ccc3c2c1.
What is the InChIKey of 2-chloro-9H-pyrido[2,3-b]indole-6-carbaldehyde?
The InChIKey is OHNDHECLFKTWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2O/c13-11-4-2-8-9-5-7(6-16)1-3-10(9)14-12(8)15-11/h1-6H,(H,14,15).
What are the key properties of 2-chloro-9H-pyrido[2,3-b]indole-6-carbaldehyde?
2-chloro-9H-pyrido[2,3-b]indole-6-carbaldehyde has a molecular weight of 230.65 g/mol, XLogP of 3.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9H-pyrido[2,3-b]indole-6-carbaldehyde is sourced from PubChem (CID 87140887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).