4-[3-[4-[(1R)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]indol-1-yl]butanoic acid

C31H33NO4 — CID 10254719

IUPAC4-[3-[4-[(1R)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]indol-1-yl]butanoic acid
SMILESCC(C)Cc1ccc([C@@H](C)Oc2ccc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)cc2)cc1
InChIInChI=1S/C31H33NO4/c1-21(2)19-23-10-12-24(13-11-23)22(3)36-26-16-14-25(15-17-26)31(35)28-20-32(18-6-9-30(33)34)29-8-5-4-7-27(28)29/h4-5,7-8,10-17,20-22H,6,9,18-19H2,1-3H3,(H,33,34)/t22-/m1/s1
InChIKeySMSOYFGWXDACGL-JOCHJYFZSA-N
MW483.61 g/mol
LogP7.08
Rot. Bonds11

About 4-[3-[4-[(1R)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]indol-1-yl]butanoic acid

4-[3-[4-[(1R)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]indol-1-yl]butanoic acid (PubChem CID 10254719) has the molecular formula C31H33NO4 and a molecular weight of 483.61 g/mol. Its IUPAC name is 4-[3-[4-[(1R)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]indol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-[4-[(1R)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]indol-1-yl]butanoic acid
PubChem CID10254719
Molecular FormulaC31H33NO4
Molecular Weight483.61 g/mol
Exact Mass483.24
IUPAC Name4-[3-[4-[(1R)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]indol-1-yl]butanoic acid
SMILESCC(C)Cc1ccc([C@@H](C)Oc2ccc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)cc2)cc1
InChIInChI=1S/C31H33NO4/c1-21(2)19-23-10-12-24(13-11-23)22(3)36-26-16-14-25(15-17-26)31(35)28-20-32(18-6-9-30(33)34)29-8-5-4-7-27(28)29/h4-5,7-8,10-17,20-22H,6,9,18-19H2,1-3H3,(H,33,34)/t22-/m1/s1
InChIKeySMSOYFGWXDACGL-JOCHJYFZSA-N
XLogP7.08
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(1R)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]indol-1-yl]butanoic acid?
The IUPAC name of 4-[3-[4-[(1R)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]indol-1-yl]butanoic acid (CID 10254719) is 4-[3-[4-[(1R)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]indol-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-[4-[(1R)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]indol-1-yl]butanoic acid?
The canonical SMILES for 4-[3-[4-[(1R)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]indol-1-yl]butanoic acid is CC(C)Cc1ccc([C@@H](C)Oc2ccc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)cc2)cc1.
What is the InChIKey of 4-[3-[4-[(1R)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]indol-1-yl]butanoic acid?
The InChIKey is SMSOYFGWXDACGL-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H33NO4/c1-21(2)19-23-10-12-24(13-11-23)22(3)36-26-16-14-25(15-17-26)31(35)28-20-32(18-6-9-30(33)34)29-8-5-4-7-27(28)29/h4-5,7-8,10-17,20-22H,6,9,18-19H2,1-3H3,(H,33,34)/t22-/m1/s1.
What are the key properties of 4-[3-[4-[(1R)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]indol-1-yl]butanoic acid?
4-[3-[4-[(1R)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]indol-1-yl]butanoic acid has a molecular weight of 483.61 g/mol, XLogP of 7.08, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(1R)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]indol-1-yl]butanoic acid is sourced from PubChem (CID 10254719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).