(3,4-dichloro-6,7-difluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid

C13H7Cl2F2N3O2 — CID 135346494

IUPAC(3,4-dichloro-6,7-difluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid
SMILESCN(C(=O)O)c1c(F)c(F)cc2c1[nH]c1ncc(Cl)c(Cl)c12
InChIInChI=1S/C13H7Cl2F2N3O2/c1-20(13(21)22)11-9(17)6(16)2-4-7-8(15)5(14)3-18-12(7)19-10(4)11/h2-3H,1H3,(H,18,19)(H,21,22)
InChIKeyIKPVKQWIFAEMEH-UHFFFAOYSA-N
MW346.12 g/mol
LogP4.42
Rot. Bonds1

About (3,4-dichloro-6,7-difluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid

(3,4-dichloro-6,7-difluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid (PubChem CID 135346494) has the molecular formula C13H7Cl2F2N3O2 and a molecular weight of 346.12 g/mol. Its IUPAC name is (3,4-dichloro-6,7-difluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid.

Molecular Properties

Compound Name(3,4-dichloro-6,7-difluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid
PubChem CID135346494
Molecular FormulaC13H7Cl2F2N3O2
Molecular Weight346.12 g/mol
Exact Mass344.99
IUPAC Name(3,4-dichloro-6,7-difluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid
SMILESCN(C(=O)O)c1c(F)c(F)cc2c1[nH]c1ncc(Cl)c(Cl)c12
InChIInChI=1S/C13H7Cl2F2N3O2/c1-20(13(21)22)11-9(17)6(16)2-4-7-8(15)5(14)3-18-12(7)19-10(4)11/h2-3H,1H3,(H,18,19)(H,21,22)
InChIKeyIKPVKQWIFAEMEH-UHFFFAOYSA-N
XLogP4.42
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.12
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3,4-dichloro-6,7-difluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid?
The IUPAC name of (3,4-dichloro-6,7-difluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid (CID 135346494) is (3,4-dichloro-6,7-difluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid.
What is the SMILES notation for (3,4-dichloro-6,7-difluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid?
The canonical SMILES for (3,4-dichloro-6,7-difluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid is CN(C(=O)O)c1c(F)c(F)cc2c1[nH]c1ncc(Cl)c(Cl)c12.
What is the InChIKey of (3,4-dichloro-6,7-difluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid?
The InChIKey is IKPVKQWIFAEMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2F2N3O2/c1-20(13(21)22)11-9(17)6(16)2-4-7-8(15)5(14)3-18-12(7)19-10(4)11/h2-3H,1H3,(H,18,19)(H,21,22).
What are the key properties of (3,4-dichloro-6,7-difluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid?
(3,4-dichloro-6,7-difluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid has a molecular weight of 346.12 g/mol, XLogP of 4.42, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichloro-6,7-difluoro-9H-pyrido[2,3-b]indol-8-yl)-methylcarbamic acid is sourced from PubChem (CID 135346494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).