2-[1-ethyl-6-[(E)-2-(4-methyl-1,3-dioxetan-2-yl)ethenyl]-8-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethanol

C23H31NO4 — CID 89228172

IUPAC2-[1-ethyl-6-[(E)-2-(4-methyl-1,3-dioxetan-2-yl)ethenyl]-8-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethanol
SMILESCCC1(CCO)OCCc2c1[nH]c1c(C(C)C)cc(/C=C/C3OC(C)O3)cc21
InChIInChI=1S/C23H31NO4/c1-5-23(9-10-25)22-17(8-11-26-23)19-13-16(6-7-20-27-15(4)28-20)12-18(14(2)3)21(19)24-22/h6-7,12-15,20,24-25H,5,8-11H2,1-4H3/b7-6+
InChIKeyHZFVHGNDJDIZLI-VOTSOKGWSA-N
MW385.50 g/mol
LogP4.58
Rot. Bonds6

About 2-[1-ethyl-6-[(E)-2-(4-methyl-1,3-dioxetan-2-yl)ethenyl]-8-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethanol

2-[1-ethyl-6-[(E)-2-(4-methyl-1,3-dioxetan-2-yl)ethenyl]-8-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethanol (PubChem CID 89228172) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is 2-[1-ethyl-6-[(E)-2-(4-methyl-1,3-dioxetan-2-yl)ethenyl]-8-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethanol.

Molecular Properties

Compound Name2-[1-ethyl-6-[(E)-2-(4-methyl-1,3-dioxetan-2-yl)ethenyl]-8-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethanol
PubChem CID89228172
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Name2-[1-ethyl-6-[(E)-2-(4-methyl-1,3-dioxetan-2-yl)ethenyl]-8-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethanol
SMILESCCC1(CCO)OCCc2c1[nH]c1c(C(C)C)cc(/C=C/C3OC(C)O3)cc21
InChIInChI=1S/C23H31NO4/c1-5-23(9-10-25)22-17(8-11-26-23)19-13-16(6-7-20-27-15(4)28-20)12-18(14(2)3)21(19)24-22/h6-7,12-15,20,24-25H,5,8-11H2,1-4H3/b7-6+
InChIKeyHZFVHGNDJDIZLI-VOTSOKGWSA-N
XLogP4.58
TPSA63.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[1-ethyl-6-[(E)-2-(4-methyl-1,3-dioxetan-2-yl)ethenyl]-8-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-6-[(E)-2-(4-methyl-1,3-dioxetan-2-yl)ethenyl]-8-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethanol?
The IUPAC name of 2-[1-ethyl-6-[(E)-2-(4-methyl-1,3-dioxetan-2-yl)ethenyl]-8-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethanol (CID 89228172) is 2-[1-ethyl-6-[(E)-2-(4-methyl-1,3-dioxetan-2-yl)ethenyl]-8-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethanol.
What is the SMILES notation for 2-[1-ethyl-6-[(E)-2-(4-methyl-1,3-dioxetan-2-yl)ethenyl]-8-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethanol?
The canonical SMILES for 2-[1-ethyl-6-[(E)-2-(4-methyl-1,3-dioxetan-2-yl)ethenyl]-8-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethanol is CCC1(CCO)OCCc2c1[nH]c1c(C(C)C)cc(/C=C/C3OC(C)O3)cc21.
What is the InChIKey of 2-[1-ethyl-6-[(E)-2-(4-methyl-1,3-dioxetan-2-yl)ethenyl]-8-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethanol?
The InChIKey is HZFVHGNDJDIZLI-VOTSOKGWSA-N. The full InChI is InChI=1S/C23H31NO4/c1-5-23(9-10-25)22-17(8-11-26-23)19-13-16(6-7-20-27-15(4)28-20)12-18(14(2)3)21(19)24-22/h6-7,12-15,20,24-25H,5,8-11H2,1-4H3/b7-6+.
What are the key properties of 2-[1-ethyl-6-[(E)-2-(4-methyl-1,3-dioxetan-2-yl)ethenyl]-8-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethanol?
2-[1-ethyl-6-[(E)-2-(4-methyl-1,3-dioxetan-2-yl)ethenyl]-8-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethanol has a molecular weight of 385.50 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-6-[(E)-2-(4-methyl-1,3-dioxetan-2-yl)ethenyl]-8-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethanol is sourced from PubChem (CID 89228172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).