3-(7-chloro-4-methoxy-1H-indol-3-yl)propanoic acid

C12H12ClNO3 — CID 82499552

IUPAC3-(7-chloro-4-methoxy-1H-indol-3-yl)propanoic acid
SMILESCOc1ccc(Cl)c2[nH]cc(CCC(=O)O)c12
InChIInChI=1S/C12H12ClNO3/c1-17-9-4-3-8(13)12-11(9)7(6-14-12)2-5-10(15)16/h3-4,6,14H,2,5H2,1H3,(H,15,16)
InChIKeyBSYPOVGJFGNYON-UHFFFAOYSA-N
MW253.68 g/mol
LogP2.85
Rot. Bonds4

About 3-(7-chloro-4-methoxy-1H-indol-3-yl)propanoic acid

3-(7-chloro-4-methoxy-1H-indol-3-yl)propanoic acid (PubChem CID 82499552) has the molecular formula C12H12ClNO3 and a molecular weight of 253.68 g/mol. Its IUPAC name is 3-(7-chloro-4-methoxy-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-chloro-4-methoxy-1H-indol-3-yl)propanoic acid
PubChem CID82499552
Molecular FormulaC12H12ClNO3
Molecular Weight253.68 g/mol
Exact Mass253.05
IUPAC Name3-(7-chloro-4-methoxy-1H-indol-3-yl)propanoic acid
SMILESCOc1ccc(Cl)c2[nH]cc(CCC(=O)O)c12
InChIInChI=1S/C12H12ClNO3/c1-17-9-4-3-8(13)12-11(9)7(6-14-12)2-5-10(15)16/h3-4,6,14H,2,5H2,1H3,(H,15,16)
InChIKeyBSYPOVGJFGNYON-UHFFFAOYSA-N
XLogP2.85
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.68
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-4-methoxy-1H-indol-3-yl)propanoic acid?
The IUPAC name of 3-(7-chloro-4-methoxy-1H-indol-3-yl)propanoic acid (CID 82499552) is 3-(7-chloro-4-methoxy-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 3-(7-chloro-4-methoxy-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 3-(7-chloro-4-methoxy-1H-indol-3-yl)propanoic acid is COc1ccc(Cl)c2[nH]cc(CCC(=O)O)c12.
What is the InChIKey of 3-(7-chloro-4-methoxy-1H-indol-3-yl)propanoic acid?
The InChIKey is BSYPOVGJFGNYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-17-9-4-3-8(13)12-11(9)7(6-14-12)2-5-10(15)16/h3-4,6,14H,2,5H2,1H3,(H,15,16).
What are the key properties of 3-(7-chloro-4-methoxy-1H-indol-3-yl)propanoic acid?
3-(7-chloro-4-methoxy-1H-indol-3-yl)propanoic acid has a molecular weight of 253.68 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-4-methoxy-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 82499552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).