4-[3-[5-[4-(2-methylpropyl)phenyl]pentanoyl]-1H-indol-2-yl]butanoic acid

C27H33NO3 — CID 67787231

IUPAC4-[3-[5-[4-(2-methylpropyl)phenyl]pentanoyl]-1H-indol-2-yl]butanoic acid
SMILESCC(C)Cc1ccc(CCCCC(=O)c2c(CCCC(=O)O)[nH]c3ccccc23)cc1
InChIInChI=1S/C27H33NO3/c1-19(2)18-21-16-14-20(15-17-21)8-3-6-12-25(29)27-22-9-4-5-10-23(22)28-24(27)11-7-13-26(30)31/h4-5,9-10,14-17,19,28H,3,6-8,11-13,18H2,1-2H3,(H,30,31)
InChIKeyAZUJFCBQLPXHSH-UHFFFAOYSA-N
MW419.57 g/mol
LogP6.37
Rot. Bonds12

About 4-[3-[5-[4-(2-methylpropyl)phenyl]pentanoyl]-1H-indol-2-yl]butanoic acid

4-[3-[5-[4-(2-methylpropyl)phenyl]pentanoyl]-1H-indol-2-yl]butanoic acid (PubChem CID 67787231) has the molecular formula C27H33NO3 and a molecular weight of 419.57 g/mol. Its IUPAC name is 4-[3-[5-[4-(2-methylpropyl)phenyl]pentanoyl]-1H-indol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-[5-[4-(2-methylpropyl)phenyl]pentanoyl]-1H-indol-2-yl]butanoic acid
PubChem CID67787231
Molecular FormulaC27H33NO3
Molecular Weight419.57 g/mol
Exact Mass419.25
IUPAC Name4-[3-[5-[4-(2-methylpropyl)phenyl]pentanoyl]-1H-indol-2-yl]butanoic acid
SMILESCC(C)Cc1ccc(CCCCC(=O)c2c(CCCC(=O)O)[nH]c3ccccc23)cc1
InChIInChI=1S/C27H33NO3/c1-19(2)18-21-16-14-20(15-17-21)8-3-6-12-25(29)27-22-9-4-5-10-23(22)28-24(27)11-7-13-26(30)31/h4-5,9-10,14-17,19,28H,3,6-8,11-13,18H2,1-2H3,(H,30,31)
InChIKeyAZUJFCBQLPXHSH-UHFFFAOYSA-N
XLogP6.37
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-(4-ethoxy-4-oxobutyl)-1H-indol-3-yl]-4-oxobutanoate
CID 67786587
4-[3-[4-[4-[4-(cyclopropylmethyl)phenyl]butoxy]benzoyl]-1H-indol-2-yl]butanoic acid
CID 67839904
5-[4-[[4-(2-methylpropyl)phenyl]methoxy]phenyl]pentanoic acid
CID 139921983
15-phenylpentadecanoic acid
CID 2737151
7-[4-(2-methylpropyl)phenoxy]heptanoic acid
CID 59134606
4-[4-(2-methylpropyl)phenyl]butanoyl chloride
CID 93185946
sodium;hydride;15-phenylpentadecanoic acid;selane
CID 174846933
10-(4-methylphenyl)decanoic acid
CID 54262490
6-(4-fluorophenyl)hexanoic acid
CID 14739735
sodium;hydride;12-phenyldodecanoic acid;selane
CID 174847736
2-(2-aminoethyl)-1H-indole-3-carboxylic acid
CID 105456001
6-[4-[(2S)-2-amino-2-carboxyethyl]phenyl]hexanoic acid
CID 122466735

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-[4-(2-methylpropyl)phenyl]pentanoyl]-1H-indol-2-yl]butanoic acid?
The IUPAC name of 4-[3-[5-[4-(2-methylpropyl)phenyl]pentanoyl]-1H-indol-2-yl]butanoic acid (CID 67787231) is 4-[3-[5-[4-(2-methylpropyl)phenyl]pentanoyl]-1H-indol-2-yl]butanoic acid.
What is the SMILES notation for 4-[3-[5-[4-(2-methylpropyl)phenyl]pentanoyl]-1H-indol-2-yl]butanoic acid?
The canonical SMILES for 4-[3-[5-[4-(2-methylpropyl)phenyl]pentanoyl]-1H-indol-2-yl]butanoic acid is CC(C)Cc1ccc(CCCCC(=O)c2c(CCCC(=O)O)[nH]c3ccccc23)cc1.
What is the InChIKey of 4-[3-[5-[4-(2-methylpropyl)phenyl]pentanoyl]-1H-indol-2-yl]butanoic acid?
The InChIKey is AZUJFCBQLPXHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO3/c1-19(2)18-21-16-14-20(15-17-21)8-3-6-12-25(29)27-22-9-4-5-10-23(22)28-24(27)11-7-13-26(30)31/h4-5,9-10,14-17,19,28H,3,6-8,11-13,18H2,1-2H3,(H,30,31).
What are the key properties of 4-[3-[5-[4-(2-methylpropyl)phenyl]pentanoyl]-1H-indol-2-yl]butanoic acid?
4-[3-[5-[4-(2-methylpropyl)phenyl]pentanoyl]-1H-indol-2-yl]butanoic acid has a molecular weight of 419.57 g/mol, XLogP of 6.37, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-[4-(2-methylpropyl)phenyl]pentanoyl]-1H-indol-2-yl]butanoic acid is sourced from PubChem (CID 67787231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).