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

C16H17Cl2NO3 — CID 5273770

IUPAC2-[(1R)-5,8-dichloro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
SMILESCCC[C@]1(CC(=O)O)OCCc2c1[nH]c1c(Cl)ccc(Cl)c21
InChIInChI=1S/C16H17Cl2NO3/c1-2-6-16(8-12(20)21)15-9(5-7-22-16)13-10(17)3-4-11(18)14(13)19-15/h3-4,19H,2,5-8H2,1H3,(H,20,21)/t16-/m1/s1
InChIKeyDKHFCUNJXIAWGU-MRXNPFEDSA-N
MW342.22 g/mol
LogP4.52
Rot. Bonds4

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

2-[(1R)-5,8-dichloro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid (PubChem CID 5273770) has the molecular formula C16H17Cl2NO3 and a molecular weight of 342.22 g/mol. Its IUPAC name is 2-[(1R)-5,8-dichloro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R)-5,8-dichloro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
PubChem CID5273770
Molecular FormulaC16H17Cl2NO3
Molecular Weight342.22 g/mol
Exact Mass341.06
IUPAC Name2-[(1R)-5,8-dichloro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
SMILESCCC[C@]1(CC(=O)O)OCCc2c1[nH]c1c(Cl)ccc(Cl)c21
InChIInChI=1S/C16H17Cl2NO3/c1-2-6-16(8-12(20)21)15-9(5-7-22-16)13-10(17)3-4-11(18)14(13)19-15/h3-4,19H,2,5-8H2,1H3,(H,20,21)/t16-/m1/s1
InChIKeyDKHFCUNJXIAWGU-MRXNPFEDSA-N
XLogP4.52
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-5,8-dichloro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid?
The IUPAC name of 2-[(1R)-5,8-dichloro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid (CID 5273770) is 2-[(1R)-5,8-dichloro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R)-5,8-dichloro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid?
The canonical SMILES for 2-[(1R)-5,8-dichloro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid is CCC[C@]1(CC(=O)O)OCCc2c1[nH]c1c(Cl)ccc(Cl)c21.
What is the InChIKey of 2-[(1R)-5,8-dichloro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid?
The InChIKey is DKHFCUNJXIAWGU-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H17Cl2NO3/c1-2-6-16(8-12(20)21)15-9(5-7-22-16)13-10(17)3-4-11(18)14(13)19-15/h3-4,19H,2,5-8H2,1H3,(H,20,21)/t16-/m1/s1.
What are the key properties of 2-[(1R)-5,8-dichloro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid?
2-[(1R)-5,8-dichloro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid has a molecular weight of 342.22 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-5,8-dichloro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid is sourced from PubChem (CID 5273770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).