2-[3,5-dichloro-4-[(5,8-difluoro-1-methyl-1,2,3,4-tetrahydrocyclopenta[b]indol-7-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C22H13Cl2F2N5O3 — CID 167477287

IUPAC2-[3,5-dichloro-4-[(5,8-difluoro-1-methyl-1,2,3,4-tetrahydrocyclopenta[b]indol-7-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCC1CCc2[nH]c3c(F)cc(Oc4c(Cl)cc(-n5nc(C#N)c(=O)[nH]c5=O)cc4Cl)c(F)c3c21
InChIInChI=1S/C22H13Cl2F2N5O3/c1-8-2-3-13-16(8)17-18(26)15(6-12(25)19(17)28-13)34-20-10(23)4-9(5-11(20)24)31-22(33)29-21(32)14(7-27)30-31/h4-6,8,28H,2-3H2,1H3,(H,29,32,33)
InChIKeyIEICGMYPYKBCJN-UHFFFAOYSA-N
MW504.28 g/mol
LogP4.70
Rot. Bonds3

About 2-[3,5-dichloro-4-[(5,8-difluoro-1-methyl-1,2,3,4-tetrahydrocyclopenta[b]indol-7-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-[(5,8-difluoro-1-methyl-1,2,3,4-tetrahydrocyclopenta[b]indol-7-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 167477287) has the molecular formula C22H13Cl2F2N5O3 and a molecular weight of 504.28 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(5,8-difluoro-1-methyl-1,2,3,4-tetrahydrocyclopenta[b]indol-7-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(5,8-difluoro-1-methyl-1,2,3,4-tetrahydrocyclopenta[b]indol-7-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID167477287
Molecular FormulaC22H13Cl2F2N5O3
Molecular Weight504.28 g/mol
Exact Mass503.04
IUPAC Name2-[3,5-dichloro-4-[(5,8-difluoro-1-methyl-1,2,3,4-tetrahydrocyclopenta[b]indol-7-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCC1CCc2[nH]c3c(F)cc(Oc4c(Cl)cc(-n5nc(C#N)c(=O)[nH]c5=O)cc4Cl)c(F)c3c21
InChIInChI=1S/C22H13Cl2F2N5O3/c1-8-2-3-13-16(8)17-18(26)15(6-12(25)19(17)28-13)34-20-10(23)4-9(5-11(20)24)31-22(33)29-21(32)14(7-27)30-31/h4-6,8,28H,2-3H2,1H3,(H,29,32,33)
InChIKeyIEICGMYPYKBCJN-UHFFFAOYSA-N
XLogP4.70
TPSA116.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.28
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3,5-dichloro-4-[(5,8-difluoro-1-methyl-1,2,3,4-tetrahydrocyclopenta[b]indol-7-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[(5,8-difluoro-1-methyl-1,2,3,4-tetrahydrocyclopenta[b]indol-7-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3,5-dichloro-4-[(5,8-difluoro-1-methyl-1,2,3,4-tetrahydrocyclopenta[b]indol-7-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 167477287) is 2-[3,5-dichloro-4-[(5,8-difluoro-1-methyl-1,2,3,4-tetrahydrocyclopenta[b]indol-7-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3,5-dichloro-4-[(5,8-difluoro-1-methyl-1,2,3,4-tetrahydrocyclopenta[b]indol-7-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3,5-dichloro-4-[(5,8-difluoro-1-methyl-1,2,3,4-tetrahydrocyclopenta[b]indol-7-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is CC1CCc2[nH]c3c(F)cc(Oc4c(Cl)cc(-n5nc(C#N)c(=O)[nH]c5=O)cc4Cl)c(F)c3c21.
What is the InChIKey of 2-[3,5-dichloro-4-[(5,8-difluoro-1-methyl-1,2,3,4-tetrahydrocyclopenta[b]indol-7-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is IEICGMYPYKBCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2F2N5O3/c1-8-2-3-13-16(8)17-18(26)15(6-12(25)19(17)28-13)34-20-10(23)4-9(5-11(20)24)31-22(33)29-21(32)14(7-27)30-31/h4-6,8,28H,2-3H2,1H3,(H,29,32,33).
What are the key properties of 2-[3,5-dichloro-4-[(5,8-difluoro-1-methyl-1,2,3,4-tetrahydrocyclopenta[b]indol-7-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[(5,8-difluoro-1-methyl-1,2,3,4-tetrahydrocyclopenta[b]indol-7-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 504.28 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[(5,8-difluoro-1-methyl-1,2,3,4-tetrahydrocyclopenta[b]indol-7-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 167477287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).