4-chloro-7-(2-methoxypropan-2-yl)-1H-indole-5-carboxylic acid

C13H14ClNO3 — CID 90239486

IUPAC4-chloro-7-(2-methoxypropan-2-yl)-1H-indole-5-carboxylic acid
SMILESCOC(C)(C)c1cc(C(=O)O)c(Cl)c2cc[nH]c12
InChIInChI=1S/C13H14ClNO3/c1-13(2,18-3)9-6-8(12(16)17)10(14)7-4-5-15-11(7)9/h4-6,15H,1-3H3,(H,16,17)
InChIKeyGBEQQILNLLUXPY-UHFFFAOYSA-N
MW267.71 g/mol
LogP3.40
Rot. Bonds3

About 4-chloro-7-(2-methoxypropan-2-yl)-1H-indole-5-carboxylic acid

4-chloro-7-(2-methoxypropan-2-yl)-1H-indole-5-carboxylic acid (PubChem CID 90239486) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 4-chloro-7-(2-methoxypropan-2-yl)-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name4-chloro-7-(2-methoxypropan-2-yl)-1H-indole-5-carboxylic acid
PubChem CID90239486
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name4-chloro-7-(2-methoxypropan-2-yl)-1H-indole-5-carboxylic acid
SMILESCOC(C)(C)c1cc(C(=O)O)c(Cl)c2cc[nH]c12
InChIInChI=1S/C13H14ClNO3/c1-13(2,18-3)9-6-8(12(16)17)10(14)7-4-5-15-11(7)9/h4-6,15H,1-3H3,(H,16,17)
InChIKeyGBEQQILNLLUXPY-UHFFFAOYSA-N
XLogP3.40
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-(2-methoxypropan-2-yl)-1H-indole-5-carboxylic acid?
The IUPAC name of 4-chloro-7-(2-methoxypropan-2-yl)-1H-indole-5-carboxylic acid (CID 90239486) is 4-chloro-7-(2-methoxypropan-2-yl)-1H-indole-5-carboxylic acid.
What is the SMILES notation for 4-chloro-7-(2-methoxypropan-2-yl)-1H-indole-5-carboxylic acid?
The canonical SMILES for 4-chloro-7-(2-methoxypropan-2-yl)-1H-indole-5-carboxylic acid is COC(C)(C)c1cc(C(=O)O)c(Cl)c2cc[nH]c12.
What is the InChIKey of 4-chloro-7-(2-methoxypropan-2-yl)-1H-indole-5-carboxylic acid?
The InChIKey is GBEQQILNLLUXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-13(2,18-3)9-6-8(12(16)17)10(14)7-4-5-15-11(7)9/h4-6,15H,1-3H3,(H,16,17).
What are the key properties of 4-chloro-7-(2-methoxypropan-2-yl)-1H-indole-5-carboxylic acid?
4-chloro-7-(2-methoxypropan-2-yl)-1H-indole-5-carboxylic acid has a molecular weight of 267.71 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-(2-methoxypropan-2-yl)-1H-indole-5-carboxylic acid is sourced from PubChem (CID 90239486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).