2-(5-chloro-1-propan-2-ylindol-2-yl)acetic acid

C13H14ClNO2 — CID 117121626

IUPAC2-(5-chloro-1-propan-2-ylindol-2-yl)acetic acid
SMILESCC(C)n1c(CC(=O)O)cc2cc(Cl)ccc21
InChIInChI=1S/C13H14ClNO2/c1-8(2)15-11(7-13(16)17)6-9-5-10(14)3-4-12(9)15/h3-6,8H,7H2,1-2H3,(H,16,17)
InChIKeyLHWOOIPBZQPGCZ-UHFFFAOYSA-N
MW251.71 g/mol
LogP3.50
Rot. Bonds3

About 2-(5-chloro-1-propan-2-ylindol-2-yl)acetic acid

2-(5-chloro-1-propan-2-ylindol-2-yl)acetic acid (PubChem CID 117121626) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 2-(5-chloro-1-propan-2-ylindol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(5-chloro-1-propan-2-ylindol-2-yl)acetic acid
PubChem CID117121626
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name2-(5-chloro-1-propan-2-ylindol-2-yl)acetic acid
SMILESCC(C)n1c(CC(=O)O)cc2cc(Cl)ccc21
InChIInChI=1S/C13H14ClNO2/c1-8(2)15-11(7-13(16)17)6-9-5-10(14)3-4-12(9)15/h3-6,8H,7H2,1-2H3,(H,16,17)
InChIKeyLHWOOIPBZQPGCZ-UHFFFAOYSA-N
XLogP3.50
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1-propan-2-ylindol-2-yl)acetic acid?
The IUPAC name of 2-(5-chloro-1-propan-2-ylindol-2-yl)acetic acid (CID 117121626) is 2-(5-chloro-1-propan-2-ylindol-2-yl)acetic acid.
What is the SMILES notation for 2-(5-chloro-1-propan-2-ylindol-2-yl)acetic acid?
The canonical SMILES for 2-(5-chloro-1-propan-2-ylindol-2-yl)acetic acid is CC(C)n1c(CC(=O)O)cc2cc(Cl)ccc21.
What is the InChIKey of 2-(5-chloro-1-propan-2-ylindol-2-yl)acetic acid?
The InChIKey is LHWOOIPBZQPGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-8(2)15-11(7-13(16)17)6-9-5-10(14)3-4-12(9)15/h3-6,8H,7H2,1-2H3,(H,16,17).
What are the key properties of 2-(5-chloro-1-propan-2-ylindol-2-yl)acetic acid?
2-(5-chloro-1-propan-2-ylindol-2-yl)acetic acid has a molecular weight of 251.71 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1-propan-2-ylindol-2-yl)acetic acid is sourced from PubChem (CID 117121626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).