3-(3-naphthalen-1-yloxypropyl)-1-[(2-phenylphenyl)methyl]indole-2-carboxylic acid

C35H29NO3 — CID 67315494

IUPAC3-(3-naphthalen-1-yloxypropyl)-1-[(2-phenylphenyl)methyl]indole-2-carboxylic acid
SMILESO=C(O)c1c(CCCOc2cccc3ccccc23)c2ccccc2n1Cc1ccccc1-c1ccccc1
InChIInChI=1S/C35H29NO3/c37-35(38)34-31(20-11-23-39-33-22-10-16-26-14-4-7-18-29(26)33)30-19-8-9-21-32(30)36(34)24-27-15-5-6-17-28(27)25-12-2-1-3-13-25/h1-10,12-19,21-22H,11,20,23-24H2,(H,37,38)
InChIKeyPMCDWRANCUHFOA-UHFFFAOYSA-N
MW511.62 g/mol
LogP8.22
Rot. Bonds9

About 3-(3-naphthalen-1-yloxypropyl)-1-[(2-phenylphenyl)methyl]indole-2-carboxylic acid

3-(3-naphthalen-1-yloxypropyl)-1-[(2-phenylphenyl)methyl]indole-2-carboxylic acid (PubChem CID 67315494) has the molecular formula C35H29NO3 and a molecular weight of 511.62 g/mol. Its IUPAC name is 3-(3-naphthalen-1-yloxypropyl)-1-[(2-phenylphenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-naphthalen-1-yloxypropyl)-1-[(2-phenylphenyl)methyl]indole-2-carboxylic acid
PubChem CID67315494
Molecular FormulaC35H29NO3
Molecular Weight511.62 g/mol
Exact Mass511.21
IUPAC Name3-(3-naphthalen-1-yloxypropyl)-1-[(2-phenylphenyl)methyl]indole-2-carboxylic acid
SMILESO=C(O)c1c(CCCOc2cccc3ccccc23)c2ccccc2n1Cc1ccccc1-c1ccccc1
InChIInChI=1S/C35H29NO3/c37-35(38)34-31(20-11-23-39-33-22-10-16-26-14-4-7-18-29(26)33)30-19-8-9-21-32(30)36(34)24-27-15-5-6-17-28(27)25-12-2-1-3-13-25/h1-10,12-19,21-22H,11,20,23-24H2,(H,37,38)
InChIKeyPMCDWRANCUHFOA-UHFFFAOYSA-N
XLogP8.22
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid;hydrochloride
CID 175730080
1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
CID 175730233
3-(carboxymethyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid
CID 58900234
3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
CID 25101053
2-[1-[(2-phenylphenyl)methyl]-2-propylindol-4-yl]oxyacetic acid
CID 172738667
3-(3-naphthalen-1-yloxypropyl)pyrazolo[1,5-a]pyridine-2-carboxylic acid
CID 175831683
3-(3-naphthalen-1-yloxypropyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxylic acid
CID 91754241
1-[(4-methoxyphenyl)methyl]-3-(2-naphthalen-1-yloxyethoxy)indole-2-carboxylic acid
CID 25099970
1-(3-naphthalen-1-yloxypropyl)-3-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid
CID 25100894
3-(3-naphthalen-1-yloxypropyl)-7-(2-phenylanilino)-1H-indole-2-carboxylic acid
CID 68935316
3-(carboxymethyl)-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylic acid
CID 58900279
5-chloro-3-(3-naphthalen-1-yloxypropyl)-7-phenyl-1H-indole-2-carboxylic acid
CID 25144192

Frequently Asked Questions

What is the IUPAC name of 3-(3-naphthalen-1-yloxypropyl)-1-[(2-phenylphenyl)methyl]indole-2-carboxylic acid?
The IUPAC name of 3-(3-naphthalen-1-yloxypropyl)-1-[(2-phenylphenyl)methyl]indole-2-carboxylic acid (CID 67315494) is 3-(3-naphthalen-1-yloxypropyl)-1-[(2-phenylphenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-(3-naphthalen-1-yloxypropyl)-1-[(2-phenylphenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 3-(3-naphthalen-1-yloxypropyl)-1-[(2-phenylphenyl)methyl]indole-2-carboxylic acid is O=C(O)c1c(CCCOc2cccc3ccccc23)c2ccccc2n1Cc1ccccc1-c1ccccc1.
What is the InChIKey of 3-(3-naphthalen-1-yloxypropyl)-1-[(2-phenylphenyl)methyl]indole-2-carboxylic acid?
The InChIKey is PMCDWRANCUHFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29NO3/c37-35(38)34-31(20-11-23-39-33-22-10-16-26-14-4-7-18-29(26)33)30-19-8-9-21-32(30)36(34)24-27-15-5-6-17-28(27)25-12-2-1-3-13-25/h1-10,12-19,21-22H,11,20,23-24H2,(H,37,38).
What are the key properties of 3-(3-naphthalen-1-yloxypropyl)-1-[(2-phenylphenyl)methyl]indole-2-carboxylic acid?
3-(3-naphthalen-1-yloxypropyl)-1-[(2-phenylphenyl)methyl]indole-2-carboxylic acid has a molecular weight of 511.62 g/mol, XLogP of 8.22, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-naphthalen-1-yloxypropyl)-1-[(2-phenylphenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 67315494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).