3-(1,2,4,5,6,7-hexamethylindol-3-yl)propanoic acid

C17H23NO2 — CID 21339087

IUPAC3-(1,2,4,5,6,7-hexamethylindol-3-yl)propanoic acid
SMILESCc1c(C)c(C)c2c(c1C)c(CCC(=O)O)c(C)n2C
InChIInChI=1S/C17H23NO2/c1-9-10(2)12(4)17-16(11(9)3)14(7-8-15(19)20)13(5)18(17)6/h7-8H2,1-6H3,(H,19,20)
InChIKeyJXKVJCGIABZMME-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.74
Rot. Bonds3

About 3-(1,2,4,5,6,7-hexamethylindol-3-yl)propanoic acid

3-(1,2,4,5,6,7-hexamethylindol-3-yl)propanoic acid (PubChem CID 21339087) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-(1,2,4,5,6,7-hexamethylindol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(1,2,4,5,6,7-hexamethylindol-3-yl)propanoic acid
PubChem CID21339087
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name3-(1,2,4,5,6,7-hexamethylindol-3-yl)propanoic acid
SMILESCc1c(C)c(C)c2c(c1C)c(CCC(=O)O)c(C)n2C
InChIInChI=1S/C17H23NO2/c1-9-10(2)12(4)17-16(11(9)3)14(7-8-15(19)20)13(5)18(17)6/h7-8H2,1-6H3,(H,19,20)
InChIKeyJXKVJCGIABZMME-UHFFFAOYSA-N
XLogP3.74
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1,2,4,6-tetramethylindol-3-yl)butanoic acid
CID 82500354
3-(1,2-dimethyl-7-methylsulfanylindol-3-yl)propanoic acid
CID 126584285
3-(7-cyclopropyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 153346450
1-(1,2,4,5,6,7-hexamethylindol-3-yl)-N-iodomethanamine
CID 131730211
3-(7-cyclopropyl-1,2-dimethylindol-3-yl)propanoic acid
CID 126583717
3-(4-hydroxy-2,3,5,6-tetramethylphenyl)propanoic acid
CID 23268445
1,3,4,5,6,7-hexamethylindole-2-carboxylic acid
CID 18735240
3-(1,2-dimethyl-4-morpholin-4-ylindol-3-yl)propanoic acid
CID 134481262
3-(1,2-dimethyl-4,9-dioxobenzo[f]indol-3-yl)propanoic acid
CID 101113104
3-(1,4,6-trimethyl-2-oxo-3-pyridinyl)propanoic acid
CID 82526228
3-(6-ethynyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 126583875
3-(7-chloro-1,2-dimethyl-4-oxoquinolin-3-yl)propanoic acid
CID 82248917

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4,5,6,7-hexamethylindol-3-yl)propanoic acid?
The IUPAC name of 3-(1,2,4,5,6,7-hexamethylindol-3-yl)propanoic acid (CID 21339087) is 3-(1,2,4,5,6,7-hexamethylindol-3-yl)propanoic acid.
What is the SMILES notation for 3-(1,2,4,5,6,7-hexamethylindol-3-yl)propanoic acid?
The canonical SMILES for 3-(1,2,4,5,6,7-hexamethylindol-3-yl)propanoic acid is Cc1c(C)c(C)c2c(c1C)c(CCC(=O)O)c(C)n2C.
What is the InChIKey of 3-(1,2,4,5,6,7-hexamethylindol-3-yl)propanoic acid?
The InChIKey is JXKVJCGIABZMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-9-10(2)12(4)17-16(11(9)3)14(7-8-15(19)20)13(5)18(17)6/h7-8H2,1-6H3,(H,19,20).
What are the key properties of 3-(1,2,4,5,6,7-hexamethylindol-3-yl)propanoic acid?
3-(1,2,4,5,6,7-hexamethylindol-3-yl)propanoic acid has a molecular weight of 273.38 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4,5,6,7-hexamethylindol-3-yl)propanoic acid is sourced from PubChem (CID 21339087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).