2-chloro-7-fluoro-9H-pyrimido[4,5-b]indole

C10H5ClFN3 — CID 170973177

IUPAC2-chloro-7-fluoro-9H-pyrimido[4,5-b]indole
SMILESFc1ccc2c(c1)[nH]c1nc(Cl)ncc12
InChIInChI=1S/C10H5ClFN3/c11-10-13-4-7-6-2-1-5(12)3-8(6)14-9(7)15-10/h1-4H,(H,13,14,15)
InChIKeyZBUIQMFGTOBEHJ-UHFFFAOYSA-N
MW221.62 g/mol
LogP2.90
Rot. Bonds

About 2-chloro-7-fluoro-9H-pyrimido[4,5-b]indole

2-chloro-7-fluoro-9H-pyrimido[4,5-b]indole (PubChem CID 170973177) has the molecular formula C10H5ClFN3 and a molecular weight of 221.62 g/mol. Its IUPAC name is 2-chloro-7-fluoro-9H-pyrimido[4,5-b]indole.

Molecular Properties

Compound Name2-chloro-7-fluoro-9H-pyrimido[4,5-b]indole
PubChem CID170973177
Molecular FormulaC10H5ClFN3
Molecular Weight221.62 g/mol
Exact Mass221.02
IUPAC Name2-chloro-7-fluoro-9H-pyrimido[4,5-b]indole
SMILESFc1ccc2c(c1)[nH]c1nc(Cl)ncc12
InChIInChI=1S/C10H5ClFN3/c11-10-13-4-7-6-2-1-5(12)3-8(6)14-9(7)15-10/h1-4H,(H,13,14,15)
InChIKeyZBUIQMFGTOBEHJ-UHFFFAOYSA-N
XLogP2.90
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.62
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-fluoro-9H-pyrimido[4,5-b]indole?
The IUPAC name of 2-chloro-7-fluoro-9H-pyrimido[4,5-b]indole (CID 170973177) is 2-chloro-7-fluoro-9H-pyrimido[4,5-b]indole.
What is the SMILES notation for 2-chloro-7-fluoro-9H-pyrimido[4,5-b]indole?
The canonical SMILES for 2-chloro-7-fluoro-9H-pyrimido[4,5-b]indole is Fc1ccc2c(c1)[nH]c1nc(Cl)ncc12.
What is the InChIKey of 2-chloro-7-fluoro-9H-pyrimido[4,5-b]indole?
The InChIKey is ZBUIQMFGTOBEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClFN3/c11-10-13-4-7-6-2-1-5(12)3-8(6)14-9(7)15-10/h1-4H,(H,13,14,15).
What are the key properties of 2-chloro-7-fluoro-9H-pyrimido[4,5-b]indole?
2-chloro-7-fluoro-9H-pyrimido[4,5-b]indole has a molecular weight of 221.62 g/mol, XLogP of 2.90, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-fluoro-9H-pyrimido[4,5-b]indole is sourced from PubChem (CID 170973177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).