methyl N-(3,4-dichloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate

C14H9Cl2F2N3O2 — CID 175121318

IUPACmethyl N-(3,4-dichloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate
SMILESCOC(=O)N(C)c1cc(F)c(F)c2c1[nH]c1ncc(Cl)c(Cl)c12
InChIInChI=1S/C14H9Cl2F2N3O2/c1-21(14(22)23-2)7-3-6(17)11(18)9-8-10(16)5(15)4-19-13(8)20-12(7)9/h3-4H,1-2H3,(H,19,20)
InChIKeyVRULTEIVHPCHKC-UHFFFAOYSA-N
MW360.15 g/mol
LogP4.50
Rot. Bonds1

About methyl N-(3,4-dichloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate

methyl N-(3,4-dichloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate (PubChem CID 175121318) has the molecular formula C14H9Cl2F2N3O2 and a molecular weight of 360.15 g/mol. Its IUPAC name is methyl N-(3,4-dichloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-(3,4-dichloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate
PubChem CID175121318
Molecular FormulaC14H9Cl2F2N3O2
Molecular Weight360.15 g/mol
Exact Mass359.00
IUPAC Namemethyl N-(3,4-dichloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate
SMILESCOC(=O)N(C)c1cc(F)c(F)c2c1[nH]c1ncc(Cl)c(Cl)c12
InChIInChI=1S/C14H9Cl2F2N3O2/c1-21(14(22)23-2)7-3-6(17)11(18)9-8-10(16)5(15)4-19-13(8)20-12(7)9/h3-4H,1-2H3,(H,19,20)
InChIKeyVRULTEIVHPCHKC-UHFFFAOYSA-N
XLogP4.50
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.15
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-(3,4-dichloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate?
The IUPAC name of methyl N-(3,4-dichloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate (CID 175121318) is methyl N-(3,4-dichloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate.
What is the SMILES notation for methyl N-(3,4-dichloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate?
The canonical SMILES for methyl N-(3,4-dichloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate is COC(=O)N(C)c1cc(F)c(F)c2c1[nH]c1ncc(Cl)c(Cl)c12.
What is the InChIKey of methyl N-(3,4-dichloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate?
The InChIKey is VRULTEIVHPCHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2F2N3O2/c1-21(14(22)23-2)7-3-6(17)11(18)9-8-10(16)5(15)4-19-13(8)20-12(7)9/h3-4H,1-2H3,(H,19,20).
What are the key properties of methyl N-(3,4-dichloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate?
methyl N-(3,4-dichloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate has a molecular weight of 360.15 g/mol, XLogP of 4.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(3,4-dichloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate is sourced from PubChem (CID 175121318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).