4-[3-[4-[(4-methylphenyl)methoxy]-3-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propoxy]benzoyl]indol-1-yl]butanoic acid

C43H49N3O6 — CID 19085584

IUPAC4-[3-[4-[(4-methylphenyl)methoxy]-3-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propoxy]benzoyl]indol-1-yl]butanoic acid
SMILESCc1ccc(COc2ccc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)cc2OCCCN2CCN(c3ccccc3OC(C)C)CC2)cc1
InChIInChI=1S/C43H49N3O6/c1-31(2)52-39-13-7-6-12-38(39)45-25-23-44(24-26-45)21-9-27-50-41-28-34(19-20-40(41)51-30-33-17-15-32(3)16-18-33)43(49)36-29-46(22-8-14-42(47)48)37-11-5-4-10-35(36)37/h4-7,10-13,15-20,28-29,31H,8-9,14,21-27,30H2,1-3H3,(H,47,48)
InChIKeyCGNQJHYXPHCPKR-UHFFFAOYSA-N
MW703.88 g/mol
LogP8.00
Rot. Bonds17

About 4-[3-[4-[(4-methylphenyl)methoxy]-3-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propoxy]benzoyl]indol-1-yl]butanoic acid

4-[3-[4-[(4-methylphenyl)methoxy]-3-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propoxy]benzoyl]indol-1-yl]butanoic acid (PubChem CID 19085584) has the molecular formula C43H49N3O6 and a molecular weight of 703.88 g/mol. Its IUPAC name is 4-[3-[4-[(4-methylphenyl)methoxy]-3-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propoxy]benzoyl]indol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-[4-[(4-methylphenyl)methoxy]-3-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propoxy]benzoyl]indol-1-yl]butanoic acid
PubChem CID19085584
Molecular FormulaC43H49N3O6
Molecular Weight703.88 g/mol
Exact Mass703.36
IUPAC Name4-[3-[4-[(4-methylphenyl)methoxy]-3-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propoxy]benzoyl]indol-1-yl]butanoic acid
SMILESCc1ccc(COc2ccc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)cc2OCCCN2CCN(c3ccccc3OC(C)C)CC2)cc1
InChIInChI=1S/C43H49N3O6/c1-31(2)52-39-13-7-6-12-38(39)45-25-23-44(24-26-45)21-9-27-50-41-28-34(19-20-40(41)51-30-33-17-15-32(3)16-18-33)43(49)36-29-46(22-8-14-42(47)48)37-11-5-4-10-35(36)37/h4-7,10-13,15-20,28-29,31H,8-9,14,21-27,30H2,1-3H3,(H,47,48)
InChIKeyCGNQJHYXPHCPKR-UHFFFAOYSA-N
XLogP8.00
TPSA93.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.88
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(4-methylphenyl)methoxy]-3-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propoxy]benzoyl]indol-1-yl]butanoic acid?
The IUPAC name of 4-[3-[4-[(4-methylphenyl)methoxy]-3-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propoxy]benzoyl]indol-1-yl]butanoic acid (CID 19085584) is 4-[3-[4-[(4-methylphenyl)methoxy]-3-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propoxy]benzoyl]indol-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-[4-[(4-methylphenyl)methoxy]-3-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propoxy]benzoyl]indol-1-yl]butanoic acid?
The canonical SMILES for 4-[3-[4-[(4-methylphenyl)methoxy]-3-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propoxy]benzoyl]indol-1-yl]butanoic acid is Cc1ccc(COc2ccc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)cc2OCCCN2CCN(c3ccccc3OC(C)C)CC2)cc1.
What is the InChIKey of 4-[3-[4-[(4-methylphenyl)methoxy]-3-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propoxy]benzoyl]indol-1-yl]butanoic acid?
The InChIKey is CGNQJHYXPHCPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49N3O6/c1-31(2)52-39-13-7-6-12-38(39)45-25-23-44(24-26-45)21-9-27-50-41-28-34(19-20-40(41)51-30-33-17-15-32(3)16-18-33)43(49)36-29-46(22-8-14-42(47)48)37-11-5-4-10-35(36)37/h4-7,10-13,15-20,28-29,31H,8-9,14,21-27,30H2,1-3H3,(H,47,48).
What are the key properties of 4-[3-[4-[(4-methylphenyl)methoxy]-3-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propoxy]benzoyl]indol-1-yl]butanoic acid?
4-[3-[4-[(4-methylphenyl)methoxy]-3-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propoxy]benzoyl]indol-1-yl]butanoic acid has a molecular weight of 703.88 g/mol, XLogP of 8.00, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(4-methylphenyl)methoxy]-3-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propoxy]benzoyl]indol-1-yl]butanoic acid is sourced from PubChem (CID 19085584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).