(3-bromo-4-chloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid

C13H7BrClF2N3O2 — CID 135346014

IUPAC(3-bromo-4-chloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid
SMILESCN(C(=O)O)c1cc(F)c(F)c2c1[nH]c1ncc(Br)c(Cl)c12
InChIInChI=1S/C13H7BrClF2N3O2/c1-20(13(21)22)6-2-5(16)10(17)8-7-9(15)4(14)3-18-12(7)19-11(6)8/h2-3H,1H3,(H,18,19)(H,21,22)
InChIKeyKQQMHUXGBLZLQP-UHFFFAOYSA-N
MW390.57 g/mol
LogP4.52
Rot. Bonds1

About (3-bromo-4-chloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid

(3-bromo-4-chloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid (PubChem CID 135346014) has the molecular formula C13H7BrClF2N3O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is (3-bromo-4-chloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid.

Molecular Properties

Compound Name(3-bromo-4-chloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid
PubChem CID135346014
Molecular FormulaC13H7BrClF2N3O2
Molecular Weight390.57 g/mol
Exact Mass388.94
IUPAC Name(3-bromo-4-chloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid
SMILESCN(C(=O)O)c1cc(F)c(F)c2c1[nH]c1ncc(Br)c(Cl)c12
InChIInChI=1S/C13H7BrClF2N3O2/c1-20(13(21)22)6-2-5(16)10(17)8-7-9(15)4(14)3-18-12(7)19-11(6)8/h2-3H,1H3,(H,18,19)(H,21,22)
InChIKeyKQQMHUXGBLZLQP-UHFFFAOYSA-N
XLogP4.52
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-chloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid?
The IUPAC name of (3-bromo-4-chloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid (CID 135346014) is (3-bromo-4-chloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid.
What is the SMILES notation for (3-bromo-4-chloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid?
The canonical SMILES for (3-bromo-4-chloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid is CN(C(=O)O)c1cc(F)c(F)c2c1[nH]c1ncc(Br)c(Cl)c12.
What is the InChIKey of (3-bromo-4-chloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid?
The InChIKey is KQQMHUXGBLZLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClF2N3O2/c1-20(13(21)22)6-2-5(16)10(17)8-7-9(15)4(14)3-18-12(7)19-11(6)8/h2-3H,1H3,(H,18,19)(H,21,22).
What are the key properties of (3-bromo-4-chloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid?
(3-bromo-4-chloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid has a molecular weight of 390.57 g/mol, XLogP of 4.52, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-chloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid is sourced from PubChem (CID 135346014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).