2-(2,4,7-trimethyl-1H-indol-3-yl)butanoic acid

C15H19NO2 — CID 57355928

IUPAC2-(2,4,7-trimethyl-1H-indol-3-yl)butanoic acid
SMILESCCC(C(=O)O)c1c(C)[nH]c2c(C)ccc(C)c12
InChIInChI=1S/C15H19NO2/c1-5-11(15(17)18)13-10(4)16-14-9(3)7-6-8(2)12(13)14/h6-7,11,16H,5H2,1-4H3,(H,17,18)
InChIKeyJBFHYWNAJDLDSC-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.67
Rot. Bonds3

About 2-(2,4,7-trimethyl-1H-indol-3-yl)butanoic acid

2-(2,4,7-trimethyl-1H-indol-3-yl)butanoic acid (PubChem CID 57355928) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2-(2,4,7-trimethyl-1H-indol-3-yl)butanoic acid.

Molecular Properties

Compound Name2-(2,4,7-trimethyl-1H-indol-3-yl)butanoic acid
PubChem CID57355928
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name2-(2,4,7-trimethyl-1H-indol-3-yl)butanoic acid
SMILESCCC(C(=O)O)c1c(C)[nH]c2c(C)ccc(C)c12
InChIInChI=1S/C15H19NO2/c1-5-11(15(17)18)13-10(4)16-14-9(3)7-6-8(2)12(13)14/h6-7,11,16H,5H2,1-4H3,(H,17,18)
InChIKeyJBFHYWNAJDLDSC-UHFFFAOYSA-N
XLogP3.67
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4-chloro-5-methoxy-2-methyl-1H-indol-3-yl)butanoic acid
CID 67243433
3-amino-2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)-3-oxopropanoic acid
CID 91536207
2-[5-(1-carboxypropyl)-1H-pyrrol-2-yl]butanoic acid
CID 91307297
4,7-dimethyl-3-propan-2-yl-1H-indole-2-carboxylic acid
CID 84626604
2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)butanoic acid
CID 84801808
2-(2,6-dibromophenyl)butanoic acid
CID 130134758
2-(3-amino-4-methylphenyl)butanoic acid
CID 130134794
2-(2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3-yl)butanoic acid
CID 84780202
2-(6-chloro-3-methyl-2-pyridinyl)butanoic acid
CID 87238218
2-(3-methylthiophen-2-yl)butanoic acid
CID 79991313
2-(2,5-dimethyl-1H-imidazol-4-yl)butanoic acid
CID 82407763
2-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]butanoic acid
CID 116882782

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,7-trimethyl-1H-indol-3-yl)butanoic acid?
The IUPAC name of 2-(2,4,7-trimethyl-1H-indol-3-yl)butanoic acid (CID 57355928) is 2-(2,4,7-trimethyl-1H-indol-3-yl)butanoic acid.
What is the SMILES notation for 2-(2,4,7-trimethyl-1H-indol-3-yl)butanoic acid?
The canonical SMILES for 2-(2,4,7-trimethyl-1H-indol-3-yl)butanoic acid is CCC(C(=O)O)c1c(C)[nH]c2c(C)ccc(C)c12.
What is the InChIKey of 2-(2,4,7-trimethyl-1H-indol-3-yl)butanoic acid?
The InChIKey is JBFHYWNAJDLDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-5-11(15(17)18)13-10(4)16-14-9(3)7-6-8(2)12(13)14/h6-7,11,16H,5H2,1-4H3,(H,17,18).
What are the key properties of 2-(2,4,7-trimethyl-1H-indol-3-yl)butanoic acid?
2-(2,4,7-trimethyl-1H-indol-3-yl)butanoic acid has a molecular weight of 245.32 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,7-trimethyl-1H-indol-3-yl)butanoic acid is sourced from PubChem (CID 57355928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).