2-[3-(3-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid

C35H29NO3 — CID 164622687

IUPAC2-[3-(3-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid
SMILESCc1cccc(-c2cn(CCCOc3cccc4ccccc34)c3cccc(-c4ccccc4C(=O)O)c23)c1
InChIInChI=1S/C35H29NO3/c1-24-10-6-13-26(22-24)31-23-36(20-9-21-39-33-19-7-12-25-11-2-3-14-27(25)33)32-18-8-17-29(34(31)32)28-15-4-5-16-30(28)35(37)38/h2-8,10-19,22-23H,9,20-21H2,1H3,(H,37,38)
InChIKeyVLRBFMUNJPPZBK-UHFFFAOYSA-N
MW511.62 g/mol
LogP8.60
Rot. Bonds8

About 2-[3-(3-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid

2-[3-(3-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid (PubChem CID 164622687) has the molecular formula C35H29NO3 and a molecular weight of 511.62 g/mol. Its IUPAC name is 2-[3-(3-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-(3-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid
PubChem CID164622687
Molecular FormulaC35H29NO3
Molecular Weight511.62 g/mol
Exact Mass511.21
IUPAC Name2-[3-(3-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid
SMILESCc1cccc(-c2cn(CCCOc3cccc4ccccc34)c3cccc(-c4ccccc4C(=O)O)c23)c1
InChIInChI=1S/C35H29NO3/c1-24-10-6-13-26(22-24)31-23-36(20-9-21-39-33-19-7-12-25-11-2-3-14-27(25)33)32-18-8-17-29(34(31)32)28-15-4-5-16-30(28)35(37)38/h2-8,10-19,22-23H,9,20-21H2,1H3,(H,37,38)
InChIKeyVLRBFMUNJPPZBK-UHFFFAOYSA-N
XLogP8.60
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[3-(3-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid?
The IUPAC name of 2-[3-(3-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid (CID 164622687) is 2-[3-(3-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid.
What is the SMILES notation for 2-[3-(3-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid?
The canonical SMILES for 2-[3-(3-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid is Cc1cccc(-c2cn(CCCOc3cccc4ccccc34)c3cccc(-c4ccccc4C(=O)O)c23)c1.
What is the InChIKey of 2-[3-(3-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid?
The InChIKey is VLRBFMUNJPPZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29NO3/c1-24-10-6-13-26(22-24)31-23-36(20-9-21-39-33-19-7-12-25-11-2-3-14-27(25)33)32-18-8-17-29(34(31)32)28-15-4-5-16-30(28)35(37)38/h2-8,10-19,22-23H,9,20-21H2,1H3,(H,37,38).
What are the key properties of 2-[3-(3-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid?
2-[3-(3-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid has a molecular weight of 511.62 g/mol, XLogP of 8.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid is sourced from PubChem (CID 164622687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).