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

C30H31NO4 — CID 10504527

IUPAC4-[1-[4-[[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-3-yl]butanoic acid
SMILESCC(C)Cc1ccc(COc2ccc(C(=O)n3cc(CCCC(=O)O)c4ccccc43)cc2)cc1
InChIInChI=1S/C30H31NO4/c1-21(2)18-22-10-12-23(13-11-22)20-35-26-16-14-24(15-17-26)30(34)31-19-25(6-5-9-29(32)33)27-7-3-4-8-28(27)31/h3-4,7-8,10-17,19,21H,5-6,9,18,20H2,1-2H3,(H,32,33)
InChIKeyXUCVFAJYUSNBNM-UHFFFAOYSA-N
MW469.58 g/mol
LogP6.51
Rot. Bonds10

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

4-[1-[4-[[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-3-yl]butanoic acid (PubChem CID 10504527) has the molecular formula C30H31NO4 and a molecular weight of 469.58 g/mol. Its IUPAC name is 4-[1-[4-[[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-[4-[[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-3-yl]butanoic acid
PubChem CID10504527
Molecular FormulaC30H31NO4
Molecular Weight469.58 g/mol
Exact Mass469.23
IUPAC Name4-[1-[4-[[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-3-yl]butanoic acid
SMILESCC(C)Cc1ccc(COc2ccc(C(=O)n3cc(CCCC(=O)O)c4ccccc43)cc2)cc1
InChIInChI=1S/C30H31NO4/c1-21(2)18-22-10-12-23(13-11-22)20-35-26-16-14-24(15-17-26)30(34)31-19-25(6-5-9-29(32)33)27-7-3-4-8-28(27)31/h3-4,7-8,10-17,19,21H,5-6,9,18,20H2,1-2H3,(H,32,33)
InChIKeyXUCVFAJYUSNBNM-UHFFFAOYSA-N
XLogP6.51
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[3-[2-[4-(2-methylpropyl)phenyl]propyl]benzoyl]indol-3-yl]butanoic acid
CID 67872206
4-[1-[3-[bis[4-(2-methylpropyl)phenyl]methylsulfanyl]benzoyl]indol-3-yl]butanoic acid
CID 10651485
4-[1-[3-[(3,4-dichlorophenoxy)methyl]benzoyl]indol-3-yl]butanoic acid
CID 67834050
5-[4-[[4-(2-methylpropyl)phenyl]methoxy]phenyl]pentanoic acid
CID 139921983
4-[1-(4-nitrobenzoyl)indol-3-yl]butanoic acid
CID 19101760
4-[2-[[4-[[4-(2-methylpropyl)phenyl]methoxy]benzoyl]amino]phenoxy]butanoic acid
CID 14620450
7-[4-(2-methylpropyl)phenoxy]heptanoic acid
CID 59134606
4-[1-[4-[3-[4-(2-methylpropyl)phenyl]propoxy]benzoyl]indolizin-3-yl]butanoic acid
CID 174292278
4-[3-[4-[carboxy-[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-1-yl]butanoic acid
CID 67839955
[3-(bromomethyl)indol-1-yl]-phenylmethanone
CID 14948482
4-[3-[4-[1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]indol-1-yl]butanoic acid
CID 11005386
4-[3-[4-[bis[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-1-yl]butanoic acid
CID 19024781

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-3-yl]butanoic acid?
The IUPAC name of 4-[1-[4-[[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-3-yl]butanoic acid (CID 10504527) is 4-[1-[4-[[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-3-yl]butanoic acid.
What is the SMILES notation for 4-[1-[4-[[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-3-yl]butanoic acid?
The canonical SMILES for 4-[1-[4-[[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-3-yl]butanoic acid is CC(C)Cc1ccc(COc2ccc(C(=O)n3cc(CCCC(=O)O)c4ccccc43)cc2)cc1.
What is the InChIKey of 4-[1-[4-[[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-3-yl]butanoic acid?
The InChIKey is XUCVFAJYUSNBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO4/c1-21(2)18-22-10-12-23(13-11-22)20-35-26-16-14-24(15-17-26)30(34)31-19-25(6-5-9-29(32)33)27-7-3-4-8-28(27)31/h3-4,7-8,10-17,19,21H,5-6,9,18,20H2,1-2H3,(H,32,33).
What are the key properties of 4-[1-[4-[[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-3-yl]butanoic acid?
4-[1-[4-[[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-3-yl]butanoic acid has a molecular weight of 469.58 g/mol, XLogP of 6.51, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-3-yl]butanoic acid is sourced from PubChem (CID 10504527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).