4-[3-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid

C40H43N3O6 — CID 19085580

IUPAC4-[3-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid
SMILESCOc1ccccc1N1CCN(CCOc2cc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)ccc2OCc2ccc(C)cc2)CC1
InChIInChI=1S/C40H43N3O6/c1-29-13-15-30(16-14-29)28-49-37-18-17-31(40(46)33-27-43(19-7-12-39(44)45)34-9-4-3-8-32(33)34)26-38(37)48-25-24-41-20-22-42(23-21-41)35-10-5-6-11-36(35)47-2/h3-6,8-11,13-18,26-27H,7,12,19-25,28H2,1-2H3,(H,44,45)
InChIKeyHCDPQKDJVUJXTF-UHFFFAOYSA-N
MW661.80 g/mol
LogP6.83
Rot. Bonds15

About 4-[3-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid

4-[3-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid (PubChem CID 19085580) has the molecular formula C40H43N3O6 and a molecular weight of 661.80 g/mol. Its IUPAC name is 4-[3-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid
PubChem CID19085580
Molecular FormulaC40H43N3O6
Molecular Weight661.80 g/mol
Exact Mass661.32
IUPAC Name4-[3-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid
SMILESCOc1ccccc1N1CCN(CCOc2cc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)ccc2OCc2ccc(C)cc2)CC1
InChIInChI=1S/C40H43N3O6/c1-29-13-15-30(16-14-29)28-49-37-18-17-31(40(46)33-27-43(19-7-12-39(44)45)34-9-4-3-8-32(33)34)26-38(37)48-25-24-41-20-22-42(23-21-41)35-10-5-6-11-36(35)47-2/h3-6,8-11,13-18,26-27H,7,12,19-25,28H2,1-2H3,(H,44,45)
InChIKeyHCDPQKDJVUJXTF-UHFFFAOYSA-N
XLogP6.83
TPSA93.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.80
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid?
The IUPAC name of 4-[3-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid (CID 19085580) is 4-[3-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid?
The canonical SMILES for 4-[3-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid is COc1ccccc1N1CCN(CCOc2cc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)ccc2OCc2ccc(C)cc2)CC1.
What is the InChIKey of 4-[3-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid?
The InChIKey is HCDPQKDJVUJXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43N3O6/c1-29-13-15-30(16-14-29)28-49-37-18-17-31(40(46)33-27-43(19-7-12-39(44)45)34-9-4-3-8-32(33)34)26-38(37)48-25-24-41-20-22-42(23-21-41)35-10-5-6-11-36(35)47-2/h3-6,8-11,13-18,26-27H,7,12,19-25,28H2,1-2H3,(H,44,45).
What are the key properties of 4-[3-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid?
4-[3-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid has a molecular weight of 661.80 g/mol, XLogP of 6.83, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid is sourced from PubChem (CID 19085580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).