2-[1-[3-(6-benzyl-1-propylnaphthalen-2-yl)oxypropyl]indol-5-yl]oxy-2-methylpropanoic acid

C35H37NO4 — CID 42625874

IUPAC2-[1-[3-(6-benzyl-1-propylnaphthalen-2-yl)oxypropyl]indol-5-yl]oxy-2-methylpropanoic acid
SMILESCCCc1c(OCCCn2ccc3cc(OC(C)(C)C(=O)O)ccc32)ccc2cc(Cc3ccccc3)ccc12
InChIInChI=1S/C35H37NO4/c1-4-9-31-30-15-12-26(22-25-10-6-5-7-11-25)23-27(30)13-17-33(31)39-21-8-19-36-20-18-28-24-29(14-16-32(28)36)40-35(2,3)34(37)38/h5-7,10-18,20,23-24H,4,8-9,19,21-22H2,1-3H3,(H,37,38)
InChIKeySCMAGMDUOPURTJ-UHFFFAOYSA-N
MW535.68 g/mol
LogP8.05
Rot. Bonds12

About 2-[1-[3-(6-benzyl-1-propylnaphthalen-2-yl)oxypropyl]indol-5-yl]oxy-2-methylpropanoic acid

2-[1-[3-(6-benzyl-1-propylnaphthalen-2-yl)oxypropyl]indol-5-yl]oxy-2-methylpropanoic acid (PubChem CID 42625874) has the molecular formula C35H37NO4 and a molecular weight of 535.68 g/mol. Its IUPAC name is 2-[1-[3-(6-benzyl-1-propylnaphthalen-2-yl)oxypropyl]indol-5-yl]oxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-[3-(6-benzyl-1-propylnaphthalen-2-yl)oxypropyl]indol-5-yl]oxy-2-methylpropanoic acid
PubChem CID42625874
Molecular FormulaC35H37NO4
Molecular Weight535.68 g/mol
Exact Mass535.27
IUPAC Name2-[1-[3-(6-benzyl-1-propylnaphthalen-2-yl)oxypropyl]indol-5-yl]oxy-2-methylpropanoic acid
SMILESCCCc1c(OCCCn2ccc3cc(OC(C)(C)C(=O)O)ccc32)ccc2cc(Cc3ccccc3)ccc12
InChIInChI=1S/C35H37NO4/c1-4-9-31-30-15-12-26(22-25-10-6-5-7-11-25)23-27(30)13-17-33(31)39-21-8-19-36-20-18-28-24-29(14-16-32(28)36)40-35(2,3)34(37)38/h5-7,10-18,20,23-24H,4,8-9,19,21-22H2,1-3H3,(H,37,38)
InChIKeySCMAGMDUOPURTJ-UHFFFAOYSA-N
XLogP8.05
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.68
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[1-[3-(6-benzyl-1-propylnaphthalen-2-yl)oxypropyl]indol-5-yl]oxy-2-methylpropanoic acid?
The IUPAC name of 2-[1-[3-(6-benzyl-1-propylnaphthalen-2-yl)oxypropyl]indol-5-yl]oxy-2-methylpropanoic acid (CID 42625874) is 2-[1-[3-(6-benzyl-1-propylnaphthalen-2-yl)oxypropyl]indol-5-yl]oxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-[3-(6-benzyl-1-propylnaphthalen-2-yl)oxypropyl]indol-5-yl]oxy-2-methylpropanoic acid?
The canonical SMILES for 2-[1-[3-(6-benzyl-1-propylnaphthalen-2-yl)oxypropyl]indol-5-yl]oxy-2-methylpropanoic acid is CCCc1c(OCCCn2ccc3cc(OC(C)(C)C(=O)O)ccc32)ccc2cc(Cc3ccccc3)ccc12.
What is the InChIKey of 2-[1-[3-(6-benzyl-1-propylnaphthalen-2-yl)oxypropyl]indol-5-yl]oxy-2-methylpropanoic acid?
The InChIKey is SCMAGMDUOPURTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37NO4/c1-4-9-31-30-15-12-26(22-25-10-6-5-7-11-25)23-27(30)13-17-33(31)39-21-8-19-36-20-18-28-24-29(14-16-32(28)36)40-35(2,3)34(37)38/h5-7,10-18,20,23-24H,4,8-9,19,21-22H2,1-3H3,(H,37,38).
What are the key properties of 2-[1-[3-(6-benzyl-1-propylnaphthalen-2-yl)oxypropyl]indol-5-yl]oxy-2-methylpropanoic acid?
2-[1-[3-(6-benzyl-1-propylnaphthalen-2-yl)oxypropyl]indol-5-yl]oxy-2-methylpropanoic acid has a molecular weight of 535.68 g/mol, XLogP of 8.05, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(6-benzyl-1-propylnaphthalen-2-yl)oxypropyl]indol-5-yl]oxy-2-methylpropanoic acid is sourced from PubChem (CID 42625874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).