(3-chloro-5-cyano-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid

C14H8ClFN4O2 — CID 135346329

IUPAC(3-chloro-5-cyano-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid
SMILESCN(C(=O)O)c1cc(F)c(C#N)c2c1[nH]c1ncc(Cl)cc12
InChIInChI=1S/C14H8ClFN4O2/c1-20(14(21)22)10-3-9(16)8(4-17)11-7-2-6(15)5-18-13(7)19-12(10)11/h2-3,5H,1H3,(H,18,19)(H,21,22)
InChIKeyKSJFGJVKRQJPJX-UHFFFAOYSA-N
MW318.70 g/mol
LogP3.49
Rot. Bonds1

About (3-chloro-5-cyano-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid

(3-chloro-5-cyano-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid (PubChem CID 135346329) has the molecular formula C14H8ClFN4O2 and a molecular weight of 318.70 g/mol. Its IUPAC name is (3-chloro-5-cyano-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid.

Molecular Properties

Compound Name(3-chloro-5-cyano-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid
PubChem CID135346329
Molecular FormulaC14H8ClFN4O2
Molecular Weight318.70 g/mol
Exact Mass318.03
IUPAC Name(3-chloro-5-cyano-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid
SMILESCN(C(=O)O)c1cc(F)c(C#N)c2c1[nH]c1ncc(Cl)cc12
InChIInChI=1S/C14H8ClFN4O2/c1-20(14(21)22)10-3-9(16)8(4-17)11-7-2-6(15)5-18-13(7)19-12(10)11/h2-3,5H,1H3,(H,18,19)(H,21,22)
InChIKeyKSJFGJVKRQJPJX-UHFFFAOYSA-N
XLogP3.49
TPSA93.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.70
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-cyano-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid?
The IUPAC name of (3-chloro-5-cyano-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid (CID 135346329) is (3-chloro-5-cyano-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid.
What is the SMILES notation for (3-chloro-5-cyano-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid?
The canonical SMILES for (3-chloro-5-cyano-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid is CN(C(=O)O)c1cc(F)c(C#N)c2c1[nH]c1ncc(Cl)cc12.
What is the InChIKey of (3-chloro-5-cyano-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid?
The InChIKey is KSJFGJVKRQJPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClFN4O2/c1-20(14(21)22)10-3-9(16)8(4-17)11-7-2-6(15)5-18-13(7)19-12(10)11/h2-3,5H,1H3,(H,18,19)(H,21,22).
What are the key properties of (3-chloro-5-cyano-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid?
(3-chloro-5-cyano-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid has a molecular weight of 318.70 g/mol, XLogP of 3.49, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-cyano-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid is sourced from PubChem (CID 135346329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).