4-(3-acetyl-7-methylindol-1-yl)butanoic acid

C15H17NO3 — CID 117098575

IUPAC4-(3-acetyl-7-methylindol-1-yl)butanoic acid
SMILESCC(=O)c1cn(CCCC(=O)O)c2c(C)cccc12
InChIInChI=1S/C15H17NO3/c1-10-5-3-6-12-13(11(2)17)9-16(15(10)12)8-4-7-14(18)19/h3,5-6,9H,4,7-8H2,1-2H3,(H,18,19)
InChIKeyMVMCMPVZWZLOTL-UHFFFAOYSA-N
MW259.30 g/mol
LogP3.02
Rot. Bonds5

About 4-(3-acetyl-7-methylindol-1-yl)butanoic acid

4-(3-acetyl-7-methylindol-1-yl)butanoic acid (PubChem CID 117098575) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is 4-(3-acetyl-7-methylindol-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(3-acetyl-7-methylindol-1-yl)butanoic acid
PubChem CID117098575
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name4-(3-acetyl-7-methylindol-1-yl)butanoic acid
SMILESCC(=O)c1cn(CCCC(=O)O)c2c(C)cccc12
InChIInChI=1S/C15H17NO3/c1-10-5-3-6-12-13(11(2)17)9-16(15(10)12)8-4-7-14(18)19/h3,5-6,9H,4,7-8H2,1-2H3,(H,18,19)
InChIKeyMVMCMPVZWZLOTL-UHFFFAOYSA-N
XLogP3.02
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(3-acetyl-7-methylindol-1-yl)propanoate
CID 117098558
1-(1-but-3-enyl-7-methylindol-3-yl)ethanone
CID 117098586
4-(3-acetyl-7-fluoroindol-1-yl)butanamide
CID 117098786
1-(1-butyl-7-chloroindol-3-yl)ethanone
CID 117098510
7-methyl-1-(3-morpholin-4-ylpropyl)indole-3-carboxylic acid
CID 67255185
1-[7-methyl-1-[3-[(2S,5R)-2-methyl-5-(4-phenylbutyl)pyrrolidin-1-yl]propyl]indol-3-yl]ethanone
CID 71166067
phenyl 1-[3-(3-acetyl-7-methylindol-1-yl)propyl]piperidine-4-carboximidothioate
CID 143502648
1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-methylindol-3-yl]ethanone
CID 117098562
1-(2-hydroxyethyl)-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 82244448
8-methyl-4-oxo-1-propylquinoline-3-carboxylic acid
CID 53269520
1-[1-[3-(dimethylamino)propyl]-7-fluoroindol-3-yl]ethanone
CID 117098778
2-(3-acetyl-7-ethylindol-1-yl)acetic acid
CID 6489109

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetyl-7-methylindol-1-yl)butanoic acid?
The IUPAC name of 4-(3-acetyl-7-methylindol-1-yl)butanoic acid (CID 117098575) is 4-(3-acetyl-7-methylindol-1-yl)butanoic acid.
What is the SMILES notation for 4-(3-acetyl-7-methylindol-1-yl)butanoic acid?
The canonical SMILES for 4-(3-acetyl-7-methylindol-1-yl)butanoic acid is CC(=O)c1cn(CCCC(=O)O)c2c(C)cccc12.
What is the InChIKey of 4-(3-acetyl-7-methylindol-1-yl)butanoic acid?
The InChIKey is MVMCMPVZWZLOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-10-5-3-6-12-13(11(2)17)9-16(15(10)12)8-4-7-14(18)19/h3,5-6,9H,4,7-8H2,1-2H3,(H,18,19).
What are the key properties of 4-(3-acetyl-7-methylindol-1-yl)butanoic acid?
4-(3-acetyl-7-methylindol-1-yl)butanoic acid has a molecular weight of 259.30 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetyl-7-methylindol-1-yl)butanoic acid is sourced from PubChem (CID 117098575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).