3-(6-chloro-5-methoxyindol-1-yl)propanoic acid

C12H12ClNO3 — CID 82499558

IUPAC3-(6-chloro-5-methoxyindol-1-yl)propanoic acid
SMILESCOc1cc2ccn(CCC(=O)O)c2cc1Cl
InChIInChI=1S/C12H12ClNO3/c1-17-11-6-8-2-4-14(5-3-12(15)16)10(8)7-9(11)13/h2,4,6-7H,3,5H2,1H3,(H,15,16)
InChIKeyHJFJEVHORQUIBY-UHFFFAOYSA-N
MW253.69 g/mol
LogP2.78
Rot. Bonds4

About 3-(6-chloro-5-methoxyindol-1-yl)propanoic acid

3-(6-chloro-5-methoxyindol-1-yl)propanoic acid (PubChem CID 82499558) has the molecular formula C12H12ClNO3 and a molecular weight of 253.69 g/mol. Its IUPAC name is 3-(6-chloro-5-methoxyindol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-chloro-5-methoxyindol-1-yl)propanoic acid
PubChem CID82499558
Molecular FormulaC12H12ClNO3
Molecular Weight253.69 g/mol
Exact Mass253.05
IUPAC Name3-(6-chloro-5-methoxyindol-1-yl)propanoic acid
SMILESCOc1cc2ccn(CCC(=O)O)c2cc1Cl
InChIInChI=1S/C12H12ClNO3/c1-17-11-6-8-2-4-14(5-3-12(15)16)10(8)7-9(11)13/h2,4,6-7H,3,5H2,1H3,(H,15,16)
InChIKeyHJFJEVHORQUIBY-UHFFFAOYSA-N
XLogP2.78
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(6-chloro-5-methoxyindol-1-yl)propan-1-ol
CID 83944491
2-(7-chloro-6-methoxy-1-methyl-2-oxoquinolin-3-yl)acetic acid
CID 84642929
3-(5-chloro-6-methoxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
CID 118174712
3-(5-chloro-8-methoxy-4-oxoquinolin-1-yl)propanoic acid
CID 54772922
2-(6-chloro-5-methylindol-1-yl)acetic acid
CID 83944399
2-(2,5-dichloro-4-methoxyphenyl)acetic acid
CID 5202225
4-(4-methoxyindol-1-yl)butanoic acid
CID 83162861
4-amino-4-(5-methoxy-1-methylindol-6-yl)butanoic acid
CID 117410418
3-(5-methoxyindol-1-yl)propanamide
CID 116619447
4-(5-chloro-2-ethyl-4-methoxyphenyl)butanoic acid
CID 117395261
1-[(4-chlorophenyl)methyl]-5,6-dimethoxyindole
CID 22256781
4-(4-chloro-3-methoxyphenyl)butanoic acid
CID 83710715

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-5-methoxyindol-1-yl)propanoic acid?
The IUPAC name of 3-(6-chloro-5-methoxyindol-1-yl)propanoic acid (CID 82499558) is 3-(6-chloro-5-methoxyindol-1-yl)propanoic acid.
What is the SMILES notation for 3-(6-chloro-5-methoxyindol-1-yl)propanoic acid?
The canonical SMILES for 3-(6-chloro-5-methoxyindol-1-yl)propanoic acid is COc1cc2ccn(CCC(=O)O)c2cc1Cl.
What is the InChIKey of 3-(6-chloro-5-methoxyindol-1-yl)propanoic acid?
The InChIKey is HJFJEVHORQUIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-17-11-6-8-2-4-14(5-3-12(15)16)10(8)7-9(11)13/h2,4,6-7H,3,5H2,1H3,(H,15,16).
What are the key properties of 3-(6-chloro-5-methoxyindol-1-yl)propanoic acid?
3-(6-chloro-5-methoxyindol-1-yl)propanoic acid has a molecular weight of 253.69 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-5-methoxyindol-1-yl)propanoic acid is sourced from PubChem (CID 82499558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).