5,8-dichloro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indole-1-carboxylic acid

C15H15Cl2NO3 — CID 21099032

IUPAC5,8-dichloro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indole-1-carboxylic acid
SMILESCCCC1(C(=O)O)OCCc2c1[nH]c1c(Cl)ccc(Cl)c21
InChIInChI=1S/C15H15Cl2NO3/c1-2-6-15(14(19)20)13-8(5-7-21-15)11-9(16)3-4-10(17)12(11)18-13/h3-4,18H,2,5-7H2,1H3,(H,19,20)
InChIKeyXFFIGYJSNAMNKN-UHFFFAOYSA-N
MW328.19 g/mol
LogP4.13
Rot. Bonds3

About 5,8-dichloro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indole-1-carboxylic acid

5,8-dichloro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indole-1-carboxylic acid (PubChem CID 21099032) has the molecular formula C15H15Cl2NO3 and a molecular weight of 328.19 g/mol. Its IUPAC name is 5,8-dichloro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indole-1-carboxylic acid.

Molecular Properties

Compound Name5,8-dichloro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indole-1-carboxylic acid
PubChem CID21099032
Molecular FormulaC15H15Cl2NO3
Molecular Weight328.19 g/mol
Exact Mass327.04
IUPAC Name5,8-dichloro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indole-1-carboxylic acid
SMILESCCCC1(C(=O)O)OCCc2c1[nH]c1c(Cl)ccc(Cl)c21
InChIInChI=1S/C15H15Cl2NO3/c1-2-6-15(14(19)20)13-8(5-7-21-15)11-9(16)3-4-10(17)12(11)18-13/h3-4,18H,2,5-7H2,1H3,(H,19,20)
InChIKeyXFFIGYJSNAMNKN-UHFFFAOYSA-N
XLogP4.13
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,8-dichloro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indole-1-carboxylic acid?
The IUPAC name of 5,8-dichloro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indole-1-carboxylic acid (CID 21099032) is 5,8-dichloro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indole-1-carboxylic acid.
What is the SMILES notation for 5,8-dichloro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indole-1-carboxylic acid?
The canonical SMILES for 5,8-dichloro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indole-1-carboxylic acid is CCCC1(C(=O)O)OCCc2c1[nH]c1c(Cl)ccc(Cl)c21.
What is the InChIKey of 5,8-dichloro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indole-1-carboxylic acid?
The InChIKey is XFFIGYJSNAMNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2NO3/c1-2-6-15(14(19)20)13-8(5-7-21-15)11-9(16)3-4-10(17)12(11)18-13/h3-4,18H,2,5-7H2,1H3,(H,19,20).
What are the key properties of 5,8-dichloro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indole-1-carboxylic acid?
5,8-dichloro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indole-1-carboxylic acid has a molecular weight of 328.19 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dichloro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indole-1-carboxylic acid is sourced from PubChem (CID 21099032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).