1,1,1,3,3,3-hexafluoropropan-2-yl 6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate

C19H14Cl2F6N4O2 — CID 166636639

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
SMILESCn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC4)n1
InChIInChI=1S/C19H14Cl2F6N4O2/c1-30-4-2-12(29-30)8-6-10(20)14(21)15-13(8)9-7-31(5-3-11(9)28-15)17(32)33-16(18(22,23)24)19(25,26)27/h2,4,6,16,28H,3,5,7H2,1H3
InChIKeyKZSBXIOYDMJICI-UHFFFAOYSA-N
MW515.24 g/mol
LogP5.86
Rot. Bonds2

About 1,1,1,3,3,3-hexafluoropropan-2-yl 6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate (PubChem CID 166636639) has the molecular formula C19H14Cl2F6N4O2 and a molecular weight of 515.24 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
PubChem CID166636639
Molecular FormulaC19H14Cl2F6N4O2
Molecular Weight515.24 g/mol
Exact Mass514.04
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
SMILESCn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC4)n1
InChIInChI=1S/C19H14Cl2F6N4O2/c1-30-4-2-12(29-30)8-6-10(20)14(21)15-13(8)9-7-31(5-3-11(9)28-15)17(32)33-16(18(22,23)24)19(25,26)27/h2,4,6,16,28H,3,5,7H2,1H3
InChIKeyKZSBXIOYDMJICI-UHFFFAOYSA-N
XLogP5.86
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.24
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate with MolForge

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Related Compounds

1-[6,7-dichloro-9-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one
CID 138393371
cGAS inhibitor TDI007635
CID 139387817
1-(6,7-Dichloro-9-(1-methyl-1H-pyrazol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2(5H)-yl)-2-hydroxyethanone
CID 139388865
US20230391786, Example 256
CID 170426856
US20230391786, Example 263
CID 170427235
N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-2-piperazin-1-ylacetamide
CID 166626547
2-Amino-1-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]ethanone
CID 166627122
2-amino-N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]acetamide
CID 166627819
1-[6,7-Dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-(methylamino)ethanone
CID 166631177
(2S)-N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-4,4-difluoropyrrolidine-2-carboxamide
CID 166634267
tert-butyl N-[1-[[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 166634846
1-[6,7-dichloro-9-(1H-pyrazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 139387870

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate (CID 166636639) is 1,1,1,3,3,3-hexafluoropropan-2-yl 6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate is Cn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC4)n1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?
The InChIKey is KZSBXIOYDMJICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F6N4O2/c1-30-4-2-12(29-30)8-6-10(20)14(21)15-13(8)9-7-31(5-3-11(9)28-15)17(32)33-16(18(22,23)24)19(25,26)27/h2,4,6,16,28H,3,5,7H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate has a molecular weight of 515.24 g/mol, XLogP of 5.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate is sourced from PubChem (CID 166636639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).