3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid

C30H27NO3 — CID 25101053

IUPAC3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
SMILESCc1cccc(-c2c(C(=O)O)n(CCCOc3cccc4ccccc34)c3ccccc23)c1C
InChIInChI=1S/C30H27NO3/c1-20-10-7-15-23(21(20)2)28-25-14-5-6-16-26(25)31(29(28)30(32)33)18-9-19-34-27-17-8-12-22-11-3-4-13-24(22)27/h3-8,10-17H,9,18-19H2,1-2H3,(H,32,33)
InChIKeyBZNNXOPBWRNROS-UHFFFAOYSA-N
MW449.55 g/mol
LogP7.25
Rot. Bonds7

About 3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid

3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid (PubChem CID 25101053) has the molecular formula C30H27NO3 and a molecular weight of 449.55 g/mol. Its IUPAC name is 3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
PubChem CID25101053
Molecular FormulaC30H27NO3
Molecular Weight449.55 g/mol
Exact Mass449.20
IUPAC Name3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
SMILESCc1cccc(-c2c(C(=O)O)n(CCCOc3cccc4ccccc34)c3ccccc23)c1C
InChIInChI=1S/C30H27NO3/c1-20-10-7-15-23(21(20)2)28-25-14-5-6-16-26(25)31(29(28)30(32)33)18-9-19-34-27-17-8-12-22-11-3-4-13-24(22)27/h3-8,10-17H,9,18-19H2,1-2H3,(H,32,33)
InChIKeyBZNNXOPBWRNROS-UHFFFAOYSA-N
XLogP7.25
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 57.25
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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Related Compounds

ethyl 3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
CID 67316661
1-(3-naphthalen-1-yloxypropyl)-3-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid
CID 25100894
3-(2-methylphenyl)-1-(4-naphthalen-2-yloxybutyl)indole-2-carboxylic acid
CID 25101208
4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)-3-pyridin-3-ylindole-2-carboxylic acid
CID 67316478
[3-(2,6-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate
CID 118340034
1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid;hydrochloride
CID 175730080
5-(4-morpholin-4-ylbutoxy)-1-(3-naphthalen-1-yloxypropyl)-3-(2-propan-2-ylphenyl)indole-2-carboxylic acid
CID 67315499
[3-(3,5-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate
CID 118339924
1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
CID 175730233
3-(3-naphthalen-1-yloxypropyl)-1-[(2-phenylphenyl)methyl]indole-2-carboxylic acid
CID 67315494
ethyl 1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-(2-propan-2-ylphenyl)indole-2-carboxylate
CID 67316990
ethyl 1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
CID 90082821

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?
The IUPAC name of 3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid (CID 25101053) is 3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid.
What is the SMILES notation for 3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?
The canonical SMILES for 3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid is Cc1cccc(-c2c(C(=O)O)n(CCCOc3cccc4ccccc34)c3ccccc23)c1C.
What is the InChIKey of 3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?
The InChIKey is BZNNXOPBWRNROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO3/c1-20-10-7-15-23(21(20)2)28-25-14-5-6-16-26(25)31(29(28)30(32)33)18-9-19-34-27-17-8-12-22-11-3-4-13-24(22)27/h3-8,10-17H,9,18-19H2,1-2H3,(H,32,33).
What are the key properties of 3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?
3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid has a molecular weight of 449.55 g/mol, XLogP of 7.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid is sourced from PubChem (CID 25101053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).