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

C15H16ClNO3 — CID 10447131

IUPAC2-(5-chloro-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
SMILESCCC1(CC(=O)O)OCCc2c1[nH]c1cccc(Cl)c21
InChIInChI=1S/C15H16ClNO3/c1-2-15(8-12(18)19)14-9(6-7-20-15)13-10(16)4-3-5-11(13)17-14/h3-5,17H,2,6-8H2,1H3,(H,18,19)
InChIKeyUAAJRDHCJCQAGD-UHFFFAOYSA-N
MW293.75 g/mol
LogP3.47
Rot. Bonds3

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

2-(5-chloro-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid (PubChem CID 10447131) has the molecular formula C15H16ClNO3 and a molecular weight of 293.75 g/mol. Its IUPAC name is 2-(5-chloro-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(5-chloro-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
PubChem CID10447131
Molecular FormulaC15H16ClNO3
Molecular Weight293.75 g/mol
Exact Mass293.08
IUPAC Name2-(5-chloro-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
SMILESCCC1(CC(=O)O)OCCc2c1[nH]c1cccc(Cl)c21
InChIInChI=1S/C15H16ClNO3/c1-2-15(8-12(18)19)14-9(6-7-20-15)13-10(16)4-3-5-11(13)17-14/h3-5,17H,2,6-8H2,1H3,(H,18,19)
InChIKeyUAAJRDHCJCQAGD-UHFFFAOYSA-N
XLogP3.47
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid?
The IUPAC name of 2-(5-chloro-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid (CID 10447131) is 2-(5-chloro-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid.
What is the SMILES notation for 2-(5-chloro-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid?
The canonical SMILES for 2-(5-chloro-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid is CCC1(CC(=O)O)OCCc2c1[nH]c1cccc(Cl)c21.
What is the InChIKey of 2-(5-chloro-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid?
The InChIKey is UAAJRDHCJCQAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO3/c1-2-15(8-12(18)19)14-9(6-7-20-15)13-10(16)4-3-5-11(13)17-14/h3-5,17H,2,6-8H2,1H3,(H,18,19).
What are the key properties of 2-(5-chloro-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid?
2-(5-chloro-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid has a molecular weight of 293.75 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid is sourced from PubChem (CID 10447131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).