ethyl 3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate

C32H31NO3 — CID 67316661

IUPACethyl 3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
SMILESCCOC(=O)c1c(-c2cccc(C)c2C)c2ccccc2n1CCCOc1cccc2ccccc12
InChIInChI=1S/C32H31NO3/c1-4-35-32(34)31-30(25-17-9-12-22(2)23(25)3)27-16-7-8-18-28(27)33(31)20-11-21-36-29-19-10-14-24-13-5-6-15-26(24)29/h5-10,12-19H,4,11,20-21H2,1-3H3
InChIKeyOLCMGAHAROVXJC-UHFFFAOYSA-N
MW477.60 g/mol
LogP7.72
Rot. Bonds8

About ethyl 3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate

ethyl 3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate (PubChem CID 67316661) has the molecular formula C32H31NO3 and a molecular weight of 477.60 g/mol. Its IUPAC name is ethyl 3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
PubChem CID67316661
Molecular FormulaC32H31NO3
Molecular Weight477.60 g/mol
Exact Mass477.23
IUPAC Nameethyl 3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
SMILESCCOC(=O)c1c(-c2cccc(C)c2C)c2ccccc2n1CCCOc1cccc2ccccc12
InChIInChI=1S/C32H31NO3/c1-4-35-32(34)31-30(25-17-9-12-22(2)23(25)3)27-16-7-8-18-28(27)33(31)20-11-21-36-29-19-10-14-24-13-5-6-15-26(24)29/h5-10,12-19H,4,11,20-21H2,1-3H3
InChIKeyOLCMGAHAROVXJC-UHFFFAOYSA-N
XLogP7.72
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.60
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
CID 25101053
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
[3-(2,6-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate
CID 118340034
1-(3-naphthalen-1-yloxypropyl)-3-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid
CID 25100894
4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)-3-pyridin-3-ylindole-2-carboxylic acid
CID 67316478
3-(2-methylphenyl)-1-(4-naphthalen-2-yloxybutyl)indole-2-carboxylic acid
CID 25101208
[3-(3,5-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate
CID 118339924
4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)-2-(2H-tetrazol-5-yl)indole
CID 67316100
3-(2-ethoxycarbonyl-3-phenylindol-1-yl)propyl-dimethylazanium chloride
CID 10500398
ethyl 1-(3-naphthalen-1-yloxypropyl)-4-(2-oxocyclohexyl)indole-2-carboxylate
CID 67315704
1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid;hydrochloride
CID 175730080

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate?
The IUPAC name of ethyl 3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate (CID 67316661) is ethyl 3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate.
What is the SMILES notation for ethyl 3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate?
The canonical SMILES for ethyl 3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate is CCOC(=O)c1c(-c2cccc(C)c2C)c2ccccc2n1CCCOc1cccc2ccccc12.
What is the InChIKey of ethyl 3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate?
The InChIKey is OLCMGAHAROVXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31NO3/c1-4-35-32(34)31-30(25-17-9-12-22(2)23(25)3)27-16-7-8-18-28(27)33(31)20-11-21-36-29-19-10-14-24-13-5-6-15-26(24)29/h5-10,12-19H,4,11,20-21H2,1-3H3.
What are the key properties of ethyl 3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate?
ethyl 3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate has a molecular weight of 477.60 g/mol, XLogP of 7.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate is sourced from PubChem (CID 67316661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).