(5,6,8-trichloro-1-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate

C16H16Cl3NO3 — CID 90697309

IUPAC(5,6,8-trichloro-1-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate
SMILESCC(=O)OC1(C(C)C)OCCc2c1[nH]c1c(Cl)cc(Cl)c(Cl)c21
InChIInChI=1S/C16H16Cl3NO3/c1-7(2)16(23-8(3)21)15-9(4-5-22-16)12-13(19)10(17)6-11(18)14(12)20-15/h6-7,20H,4-5H2,1-3H3
InChIKeyKUVGXTRWFKAVCW-UHFFFAOYSA-N
MW376.67 g/mol
LogP5.07
Rot. Bonds2

About (5,6,8-trichloro-1-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate

(5,6,8-trichloro-1-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate (PubChem CID 90697309) has the molecular formula C16H16Cl3NO3 and a molecular weight of 376.67 g/mol. Its IUPAC name is (5,6,8-trichloro-1-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate.

Molecular Properties

Compound Name(5,6,8-trichloro-1-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate
PubChem CID90697309
Molecular FormulaC16H16Cl3NO3
Molecular Weight376.67 g/mol
Exact Mass375.02
IUPAC Name(5,6,8-trichloro-1-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate
SMILESCC(=O)OC1(C(C)C)OCCc2c1[nH]c1c(Cl)cc(Cl)c(Cl)c21
InChIInChI=1S/C16H16Cl3NO3/c1-7(2)16(23-8(3)21)15-9(4-5-22-16)12-13(19)10(17)6-11(18)14(12)20-15/h6-7,20H,4-5H2,1-3H3
InChIKeyKUVGXTRWFKAVCW-UHFFFAOYSA-N
XLogP5.07
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.67
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5,6,8-trichloro-1-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate?
The IUPAC name of (5,6,8-trichloro-1-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate (CID 90697309) is (5,6,8-trichloro-1-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate.
What is the SMILES notation for (5,6,8-trichloro-1-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate?
The canonical SMILES for (5,6,8-trichloro-1-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate is CC(=O)OC1(C(C)C)OCCc2c1[nH]c1c(Cl)cc(Cl)c(Cl)c21.
What is the InChIKey of (5,6,8-trichloro-1-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate?
The InChIKey is KUVGXTRWFKAVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl3NO3/c1-7(2)16(23-8(3)21)15-9(4-5-22-16)12-13(19)10(17)6-11(18)14(12)20-15/h6-7,20H,4-5H2,1-3H3.
What are the key properties of (5,6,8-trichloro-1-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate?
(5,6,8-trichloro-1-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate has a molecular weight of 376.67 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6,8-trichloro-1-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate is sourced from PubChem (CID 90697309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).