3-(7-methyl-2,3-dihydro-1H-indol-3-yl)butanoic acid

C13H17NO2 — CID 83860344

IUPAC3-(7-methyl-2,3-dihydro-1H-indol-3-yl)butanoic acid
SMILESCc1cccc2c1NCC2C(C)CC(=O)O
InChIInChI=1S/C13H17NO2/c1-8-4-3-5-10-11(7-14-13(8)10)9(2)6-12(15)16/h3-5,9,11,14H,6-7H2,1-2H3,(H,15,16)
InChIKeyOWNGVUBZBRQULE-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.61
Rot. Bonds3

About 3-(7-methyl-2,3-dihydro-1H-indol-3-yl)butanoic acid

3-(7-methyl-2,3-dihydro-1H-indol-3-yl)butanoic acid (PubChem CID 83860344) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 3-(7-methyl-2,3-dihydro-1H-indol-3-yl)butanoic acid.

Molecular Properties

Compound Name3-(7-methyl-2,3-dihydro-1H-indol-3-yl)butanoic acid
PubChem CID83860344
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name3-(7-methyl-2,3-dihydro-1H-indol-3-yl)butanoic acid
SMILESCc1cccc2c1NCC2C(C)CC(=O)O
InChIInChI=1S/C13H17NO2/c1-8-4-3-5-10-11(7-14-13(8)10)9(2)6-12(15)16/h3-5,9,11,14H,6-7H2,1-2H3,(H,15,16)
InChIKeyOWNGVUBZBRQULE-UHFFFAOYSA-N
XLogP2.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(7-fluoro-2,3-dihydro-1H-indol-3-yl)butanoic acid
CID 83860347
2-amino-2-(7-methyl-2,3-dihydro-1H-indol-3-yl)ethanol
CID 83860422
7-methyl-3-(2-methylpropyl)-2,3-dihydro-1H-indole
CID 106986370
(7-methyl-2,3-dihydro-1H-indol-3-yl)methanol
CID 82277392
1-(7-methyl-2,3-dihydro-1H-indol-3-yl)propan-2-amine
CID 82277210
(3R)-7-ethyl-3-propan-2-yl-2,3-dihydro-1H-indole
CID 95430864
2-(6-chloro-7-methyl-2,3-dihydro-1H-indol-3-yl)propan-1-amine
CID 83868516
8-methyl-1,2,3,4-tetrahydroquinoline-4-carboxylic acid
CID 82276220
2-amino-2-(6,7-dimethyl-2,3-dihydro-1H-indol-3-yl)acetic acid
CID 83860435
5-(2,6-dimethylphenyl)-3-methyl-5-oxopentanoic acid
CID 24727249
3-amino-3-(2,6-dimethylphenyl)propanoic acid
CID 53441887
(3S)-3-amino-3-(2,6-dimethylphenyl)propanoic acid
CID 79003053

Frequently Asked Questions

What is the IUPAC name of 3-(7-methyl-2,3-dihydro-1H-indol-3-yl)butanoic acid?
The IUPAC name of 3-(7-methyl-2,3-dihydro-1H-indol-3-yl)butanoic acid (CID 83860344) is 3-(7-methyl-2,3-dihydro-1H-indol-3-yl)butanoic acid.
What is the SMILES notation for 3-(7-methyl-2,3-dihydro-1H-indol-3-yl)butanoic acid?
The canonical SMILES for 3-(7-methyl-2,3-dihydro-1H-indol-3-yl)butanoic acid is Cc1cccc2c1NCC2C(C)CC(=O)O.
What is the InChIKey of 3-(7-methyl-2,3-dihydro-1H-indol-3-yl)butanoic acid?
The InChIKey is OWNGVUBZBRQULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-8-4-3-5-10-11(7-14-13(8)10)9(2)6-12(15)16/h3-5,9,11,14H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 3-(7-methyl-2,3-dihydro-1H-indol-3-yl)butanoic acid?
3-(7-methyl-2,3-dihydro-1H-indol-3-yl)butanoic acid has a molecular weight of 219.28 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methyl-2,3-dihydro-1H-indol-3-yl)butanoic acid is sourced from PubChem (CID 83860344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).