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

C13H8ClFIN3O2 — CID 135346301

IUPAC(4-chloro-6-fluoro-3-iodo-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid
SMILESCN(C(=O)O)c1cc(F)cc2c1[nH]c1ncc(I)c(Cl)c12
InChIInChI=1S/C13H8ClFIN3O2/c1-19(13(20)21)8-3-5(15)2-6-9-10(14)7(16)4-17-12(9)18-11(6)8/h2-4H,1H3,(H,17,18)(H,20,21)
InChIKeyXJZPQDBMTMCRSC-UHFFFAOYSA-N
MW419.58 g/mol
LogP4.23
Rot. Bonds1

About (4-chloro-6-fluoro-3-iodo-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid

(4-chloro-6-fluoro-3-iodo-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid (PubChem CID 135346301) has the molecular formula C13H8ClFIN3O2 and a molecular weight of 419.58 g/mol. Its IUPAC name is (4-chloro-6-fluoro-3-iodo-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid.

Molecular Properties

Compound Name(4-chloro-6-fluoro-3-iodo-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid
PubChem CID135346301
Molecular FormulaC13H8ClFIN3O2
Molecular Weight419.58 g/mol
Exact Mass418.93
IUPAC Name(4-chloro-6-fluoro-3-iodo-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid
SMILESCN(C(=O)O)c1cc(F)cc2c1[nH]c1ncc(I)c(Cl)c12
InChIInChI=1S/C13H8ClFIN3O2/c1-19(13(20)21)8-3-5(15)2-6-9-10(14)7(16)4-17-12(9)18-11(6)8/h2-4H,1H3,(H,17,18)(H,20,21)
InChIKeyXJZPQDBMTMCRSC-UHFFFAOYSA-N
XLogP4.23
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.58
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-6-fluoro-3-iodo-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid?
The IUPAC name of (4-chloro-6-fluoro-3-iodo-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid (CID 135346301) is (4-chloro-6-fluoro-3-iodo-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid.
What is the SMILES notation for (4-chloro-6-fluoro-3-iodo-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid?
The canonical SMILES for (4-chloro-6-fluoro-3-iodo-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid is CN(C(=O)O)c1cc(F)cc2c1[nH]c1ncc(I)c(Cl)c12.
What is the InChIKey of (4-chloro-6-fluoro-3-iodo-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid?
The InChIKey is XJZPQDBMTMCRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFIN3O2/c1-19(13(20)21)8-3-5(15)2-6-9-10(14)7(16)4-17-12(9)18-11(6)8/h2-4H,1H3,(H,17,18)(H,20,21).
What are the key properties of (4-chloro-6-fluoro-3-iodo-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid?
(4-chloro-6-fluoro-3-iodo-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid has a molecular weight of 419.58 g/mol, XLogP of 4.23, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-6-fluoro-3-iodo-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid is sourced from PubChem (CID 135346301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).