4-(4-chloro-1H-indol-5-yl)butanoic acid

C12H12ClNO2 — CID 117348042

IUPAC4-(4-chloro-1H-indol-5-yl)butanoic acid
SMILESO=C(O)CCCc1ccc2[nH]ccc2c1Cl
InChIInChI=1S/C12H12ClNO2/c13-12-8(2-1-3-11(15)16)4-5-10-9(12)6-7-14-10/h4-7,14H,1-3H2,(H,15,16)
InChIKeyRNJWCFQBNGHEBF-UHFFFAOYSA-N
MW237.69 g/mol
LogP3.23
Rot. Bonds4

About 4-(4-chloro-1H-indol-5-yl)butanoic acid

4-(4-chloro-1H-indol-5-yl)butanoic acid (PubChem CID 117348042) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is 4-(4-chloro-1H-indol-5-yl)butanoic acid.

Molecular Properties

Compound Name4-(4-chloro-1H-indol-5-yl)butanoic acid
PubChem CID117348042
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Name4-(4-chloro-1H-indol-5-yl)butanoic acid
SMILESO=C(O)CCCc1ccc2[nH]ccc2c1Cl
InChIInChI=1S/C12H12ClNO2/c13-12-8(2-1-3-11(15)16)4-5-10-9(12)6-7-14-10/h4-7,14H,1-3H2,(H,15,16)
InChIKeyRNJWCFQBNGHEBF-UHFFFAOYSA-N
XLogP3.23
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(4-chloro-1H-indol-5-yl)methanamine
CID 82408682
disodium;hydride;4-(1H-indol-3-yl)butanoic acid
CID 174726095
18-(5-bromo-4-chloro-1H-indol-3-yl)octadecanoic acid
CID 150939614
4-(4-bromo-2-chloro-3-fluorophenyl)butanoic acid
CID 117476280
3-(5-chloro-1H-indol-6-yl)propanoic acid
CID 96590312
4-(3-chloro-2-hydroxy-4-methylphenyl)butanoic acid
CID 117329471
2-aminoethanol;4-(1H-indol-3-yl)butanoic acid
CID 174964021
4-(3-chloro-4-fluoro-2-methoxyphenyl)butanoic acid
CID 117369147
16-(2-chlorophenyl)hexadecanoic acid
CID 174356057
4-(4-methoxy-3-methyl-1H-indol-5-yl)butanoic acid
CID 117370338
3-(2,5-dichloroquinolin-6-yl)propanoic acid
CID 117428226
4-(4-chloro-2-hydroxy-3-methoxyphenyl)butanoic acid
CID 117363741

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-1H-indol-5-yl)butanoic acid?
The IUPAC name of 4-(4-chloro-1H-indol-5-yl)butanoic acid (CID 117348042) is 4-(4-chloro-1H-indol-5-yl)butanoic acid.
What is the SMILES notation for 4-(4-chloro-1H-indol-5-yl)butanoic acid?
The canonical SMILES for 4-(4-chloro-1H-indol-5-yl)butanoic acid is O=C(O)CCCc1ccc2[nH]ccc2c1Cl.
What is the InChIKey of 4-(4-chloro-1H-indol-5-yl)butanoic acid?
The InChIKey is RNJWCFQBNGHEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2/c13-12-8(2-1-3-11(15)16)4-5-10-9(12)6-7-14-10/h4-7,14H,1-3H2,(H,15,16).
What are the key properties of 4-(4-chloro-1H-indol-5-yl)butanoic acid?
4-(4-chloro-1H-indol-5-yl)butanoic acid has a molecular weight of 237.69 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-1H-indol-5-yl)butanoic acid is sourced from PubChem (CID 117348042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).