2-[5,8-dichloro-1-(methoxymethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid

C15H15Cl2NO4 — CID 21099029

IUPAC2-[5,8-dichloro-1-(methoxymethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
SMILESCOCC1(CC(=O)O)OCCc2c1[nH]c1c(Cl)ccc(Cl)c21
InChIInChI=1S/C15H15Cl2NO4/c1-21-7-15(6-11(19)20)14-8(4-5-22-15)12-9(16)2-3-10(17)13(12)18-14/h2-3,18H,4-7H2,1H3,(H,19,20)
InChIKeyQFKXNDVXWOWRLE-UHFFFAOYSA-N
MW344.19 g/mol
LogP3.36
Rot. Bonds4

About 2-[5,8-dichloro-1-(methoxymethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid

2-[5,8-dichloro-1-(methoxymethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid (PubChem CID 21099029) has the molecular formula C15H15Cl2NO4 and a molecular weight of 344.19 g/mol. Its IUPAC name is 2-[5,8-dichloro-1-(methoxymethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5,8-dichloro-1-(methoxymethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
PubChem CID21099029
Molecular FormulaC15H15Cl2NO4
Molecular Weight344.19 g/mol
Exact Mass343.04
IUPAC Name2-[5,8-dichloro-1-(methoxymethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
SMILESCOCC1(CC(=O)O)OCCc2c1[nH]c1c(Cl)ccc(Cl)c21
InChIInChI=1S/C15H15Cl2NO4/c1-21-7-15(6-11(19)20)14-8(4-5-22-15)12-9(16)2-3-10(17)13(12)18-14/h2-3,18H,4-7H2,1H3,(H,19,20)
InChIKeyQFKXNDVXWOWRLE-UHFFFAOYSA-N
XLogP3.36
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.19
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5,8-dichloro-1-(methoxymethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid?
The IUPAC name of 2-[5,8-dichloro-1-(methoxymethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid (CID 21099029) is 2-[5,8-dichloro-1-(methoxymethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5,8-dichloro-1-(methoxymethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5,8-dichloro-1-(methoxymethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid is COCC1(CC(=O)O)OCCc2c1[nH]c1c(Cl)ccc(Cl)c21.
What is the InChIKey of 2-[5,8-dichloro-1-(methoxymethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid?
The InChIKey is QFKXNDVXWOWRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2NO4/c1-21-7-15(6-11(19)20)14-8(4-5-22-15)12-9(16)2-3-10(17)13(12)18-14/h2-3,18H,4-7H2,1H3,(H,19,20).
What are the key properties of 2-[5,8-dichloro-1-(methoxymethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid?
2-[5,8-dichloro-1-(methoxymethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid has a molecular weight of 344.19 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,8-dichloro-1-(methoxymethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid is sourced from PubChem (CID 21099029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).