6-(1-methylindol-3-yl)heptanoic acid

C16H21NO2 — CID 112512728

IUPAC6-(1-methylindol-3-yl)heptanoic acid
SMILESCC(CCCCC(=O)O)c1cn(C)c2ccccc12
InChIInChI=1S/C16H21NO2/c1-12(7-3-6-10-16(18)19)14-11-17(2)15-9-5-4-8-13(14)15/h4-5,8-9,11-12H,3,6-7,10H2,1-2H3,(H,18,19)
InChIKeyNVQACYITKJHRNG-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.93
Rot. Bonds6

About 6-(1-methylindol-3-yl)heptanoic acid

6-(1-methylindol-3-yl)heptanoic acid (PubChem CID 112512728) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 6-(1-methylindol-3-yl)heptanoic acid.

Molecular Properties

Compound Name6-(1-methylindol-3-yl)heptanoic acid
PubChem CID112512728
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name6-(1-methylindol-3-yl)heptanoic acid
SMILESCC(CCCCC(=O)O)c1cn(C)c2ccccc12
InChIInChI=1S/C16H21NO2/c1-12(7-3-6-10-16(18)19)14-11-17(2)15-9-5-4-8-13(14)15/h4-5,8-9,11-12H,3,6-7,10H2,1-2H3,(H,18,19)
InChIKeyNVQACYITKJHRNG-UHFFFAOYSA-N
XLogP3.93
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(1-methylindol-3-yl)-1-phenylbutan-1-one
CID 101252968
3-hydroxy-3-(1-methylindol-3-yl)propanoic acid
CID 130117642
1-methyl-3-(4-methylpentan-2-yl)indole
CID 129132134
1-methyl-3-propan-2-ylindole
CID 10942942
(E)-6-(1-methylindol-3-yl)hex-5-enoic acid
CID 82293704
2-methyl-6,6-bis(1-methylindol-3-yl)hexan-3-ol
CID 102282092
4-[methyl-(1-methylindole-3-carbonyl)amino]butanoic acid
CID 43360106
1-methyl-3-[1-(1-methylindol-3-yl)butyl]indole
CID 22019303
1-dimethoxyphosphoryl-4-(1-methylindol-3-yl)pentan-2-one
CID 102085710
methyl 2-(1-methylindol-3-yl)propanoate
CID 11117483
4-[3-(4-methylpentyl)indol-1-yl]butanoic acid
CID 57168654
ethyl 3,3-bis(1-methylindol-3-yl)propanoate
CID 11566677

Frequently Asked Questions

What is the IUPAC name of 6-(1-methylindol-3-yl)heptanoic acid?
The IUPAC name of 6-(1-methylindol-3-yl)heptanoic acid (CID 112512728) is 6-(1-methylindol-3-yl)heptanoic acid.
What is the SMILES notation for 6-(1-methylindol-3-yl)heptanoic acid?
The canonical SMILES for 6-(1-methylindol-3-yl)heptanoic acid is CC(CCCCC(=O)O)c1cn(C)c2ccccc12.
What is the InChIKey of 6-(1-methylindol-3-yl)heptanoic acid?
The InChIKey is NVQACYITKJHRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-12(7-3-6-10-16(18)19)14-11-17(2)15-9-5-4-8-13(14)15/h4-5,8-9,11-12H,3,6-7,10H2,1-2H3,(H,18,19).
What are the key properties of 6-(1-methylindol-3-yl)heptanoic acid?
6-(1-methylindol-3-yl)heptanoic acid has a molecular weight of 259.35 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methylindol-3-yl)heptanoic acid is sourced from PubChem (CID 112512728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).