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

C13H8BrClFN3O2 — CID 135346391

IUPAC(5-bromo-3-chloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid
SMILESCN(C(=O)O)c1cc(F)c(Br)c2c1[nH]c1ncc(Cl)cc12
InChIInChI=1S/C13H8BrClFN3O2/c1-19(13(20)21)8-3-7(16)10(14)9-6-2-5(15)4-17-12(6)18-11(8)9/h2-4H,1H3,(H,17,18)(H,20,21)
InChIKeyKELODKDDEDLAGJ-UHFFFAOYSA-N
MW372.58 g/mol
LogP4.39
Rot. Bonds1

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

(5-bromo-3-chloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid (PubChem CID 135346391) has the molecular formula C13H8BrClFN3O2 and a molecular weight of 372.58 g/mol. Its IUPAC name is (5-bromo-3-chloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid.

Molecular Properties

Compound Name(5-bromo-3-chloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid
PubChem CID135346391
Molecular FormulaC13H8BrClFN3O2
Molecular Weight372.58 g/mol
Exact Mass370.95
IUPAC Name(5-bromo-3-chloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid
SMILESCN(C(=O)O)c1cc(F)c(Br)c2c1[nH]c1ncc(Cl)cc12
InChIInChI=1S/C13H8BrClFN3O2/c1-19(13(20)21)8-3-7(16)10(14)9-6-2-5(15)4-17-12(6)18-11(8)9/h2-4H,1H3,(H,17,18)(H,20,21)
InChIKeyKELODKDDEDLAGJ-UHFFFAOYSA-N
XLogP4.39
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.58
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-chloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid?
The IUPAC name of (5-bromo-3-chloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid (CID 135346391) is (5-bromo-3-chloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid.
What is the SMILES notation for (5-bromo-3-chloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid?
The canonical SMILES for (5-bromo-3-chloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid is CN(C(=O)O)c1cc(F)c(Br)c2c1[nH]c1ncc(Cl)cc12.
What is the InChIKey of (5-bromo-3-chloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid?
The InChIKey is KELODKDDEDLAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClFN3O2/c1-19(13(20)21)8-3-7(16)10(14)9-6-2-5(15)4-17-12(6)18-11(8)9/h2-4H,1H3,(H,17,18)(H,20,21).
What are the key properties of (5-bromo-3-chloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid?
(5-bromo-3-chloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid has a molecular weight of 372.58 g/mol, XLogP of 4.39, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-chloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid is sourced from PubChem (CID 135346391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).