4-[5-chloro-2-[3-[[3-(2-methylpropyl)phenoxy]methyl]benzoyl]-1H-indol-3-yl]butanoic acid

C30H30ClNO4 — CID 67834191

IUPAC4-[5-chloro-2-[3-[[3-(2-methylpropyl)phenoxy]methyl]benzoyl]-1H-indol-3-yl]butanoic acid
SMILESCC(C)Cc1cccc(OCc2cccc(C(=O)c3[nH]c4ccc(Cl)cc4c3CCCC(=O)O)c2)c1
InChIInChI=1S/C30H30ClNO4/c1-19(2)14-20-6-4-9-24(16-20)36-18-21-7-3-8-22(15-21)30(35)29-25(10-5-11-28(33)34)26-17-23(31)12-13-27(26)32-29/h3-4,6-9,12-13,15-17,19,32H,5,10-11,14,18H2,1-2H3,(H,33,34)
InChIKeyAFSDROSGOIMHKE-UHFFFAOYSA-N
MW504.03 g/mol
LogP7.24
Rot. Bonds11

About 4-[5-chloro-2-[3-[[3-(2-methylpropyl)phenoxy]methyl]benzoyl]-1H-indol-3-yl]butanoic acid

4-[5-chloro-2-[3-[[3-(2-methylpropyl)phenoxy]methyl]benzoyl]-1H-indol-3-yl]butanoic acid (PubChem CID 67834191) has the molecular formula C30H30ClNO4 and a molecular weight of 504.03 g/mol. Its IUPAC name is 4-[5-chloro-2-[3-[[3-(2-methylpropyl)phenoxy]methyl]benzoyl]-1H-indol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-chloro-2-[3-[[3-(2-methylpropyl)phenoxy]methyl]benzoyl]-1H-indol-3-yl]butanoic acid
PubChem CID67834191
Molecular FormulaC30H30ClNO4
Molecular Weight504.03 g/mol
Exact Mass503.19
IUPAC Name4-[5-chloro-2-[3-[[3-(2-methylpropyl)phenoxy]methyl]benzoyl]-1H-indol-3-yl]butanoic acid
SMILESCC(C)Cc1cccc(OCc2cccc(C(=O)c3[nH]c4ccc(Cl)cc4c3CCCC(=O)O)c2)c1
InChIInChI=1S/C30H30ClNO4/c1-19(2)14-20-6-4-9-24(16-20)36-18-21-7-3-8-22(15-21)30(35)29-25(10-5-11-28(33)34)26-17-23(31)12-13-27(26)32-29/h3-4,6-9,12-13,15-17,19,32H,5,10-11,14,18H2,1-2H3,(H,33,34)
InChIKeyAFSDROSGOIMHKE-UHFFFAOYSA-N
XLogP7.24
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.03
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[3-[[3-(2-methylpropyl)phenoxy]methyl]benzoyl]-1H-indol-3-yl]butanoic acid?
The IUPAC name of 4-[5-chloro-2-[3-[[3-(2-methylpropyl)phenoxy]methyl]benzoyl]-1H-indol-3-yl]butanoic acid (CID 67834191) is 4-[5-chloro-2-[3-[[3-(2-methylpropyl)phenoxy]methyl]benzoyl]-1H-indol-3-yl]butanoic acid.
What is the SMILES notation for 4-[5-chloro-2-[3-[[3-(2-methylpropyl)phenoxy]methyl]benzoyl]-1H-indol-3-yl]butanoic acid?
The canonical SMILES for 4-[5-chloro-2-[3-[[3-(2-methylpropyl)phenoxy]methyl]benzoyl]-1H-indol-3-yl]butanoic acid is CC(C)Cc1cccc(OCc2cccc(C(=O)c3[nH]c4ccc(Cl)cc4c3CCCC(=O)O)c2)c1.
What is the InChIKey of 4-[5-chloro-2-[3-[[3-(2-methylpropyl)phenoxy]methyl]benzoyl]-1H-indol-3-yl]butanoic acid?
The InChIKey is AFSDROSGOIMHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClNO4/c1-19(2)14-20-6-4-9-24(16-20)36-18-21-7-3-8-22(15-21)30(35)29-25(10-5-11-28(33)34)26-17-23(31)12-13-27(26)32-29/h3-4,6-9,12-13,15-17,19,32H,5,10-11,14,18H2,1-2H3,(H,33,34).
What are the key properties of 4-[5-chloro-2-[3-[[3-(2-methylpropyl)phenoxy]methyl]benzoyl]-1H-indol-3-yl]butanoic acid?
4-[5-chloro-2-[3-[[3-(2-methylpropyl)phenoxy]methyl]benzoyl]-1H-indol-3-yl]butanoic acid has a molecular weight of 504.03 g/mol, XLogP of 7.24, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[3-[[3-(2-methylpropyl)phenoxy]methyl]benzoyl]-1H-indol-3-yl]butanoic acid is sourced from PubChem (CID 67834191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).