2-(2-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetic acid

C13H19NO2 — CID 83890058

IUPAC2-(2-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetic acid
SMILESCC(C)c1[nH]c2c(c1CC(=O)O)CCCC2
InChIInChI=1S/C13H19NO2/c1-8(2)13-10(7-12(15)16)9-5-3-4-6-11(9)14-13/h8,14H,3-7H2,1-2H3,(H,15,16)
InChIKeyURJHWRZEWUFKPR-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.64
Rot. Bonds3

About 2-(2-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetic acid

2-(2-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetic acid (PubChem CID 83890058) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-(2-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(2-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetic acid
PubChem CID83890058
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name2-(2-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetic acid
SMILESCC(C)c1[nH]c2c(c1CC(=O)O)CCCC2
InChIInChI=1S/C13H19NO2/c1-8(2)13-10(7-12(15)16)9-5-3-4-6-11(9)14-13/h8,14H,3-7H2,1-2H3,(H,15,16)
InChIKeyURJHWRZEWUFKPR-UHFFFAOYSA-N
XLogP2.64
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetic acid?
The IUPAC name of 2-(2-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetic acid (CID 83890058) is 2-(2-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetic acid.
What is the SMILES notation for 2-(2-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetic acid?
The canonical SMILES for 2-(2-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetic acid is CC(C)c1[nH]c2c(c1CC(=O)O)CCCC2.
What is the InChIKey of 2-(2-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetic acid?
The InChIKey is URJHWRZEWUFKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-8(2)13-10(7-12(15)16)9-5-3-4-6-11(9)14-13/h8,14H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 2-(2-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetic acid?
2-(2-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetic acid has a molecular weight of 221.30 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 83890058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).