ethyl 1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-(2-propan-2-ylphenyl)indole-2-carboxylate

C40H39NO4 — CID 67316990

IUPACethyl 1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-(2-propan-2-ylphenyl)indole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2C(C)C)c2cc(OCc3ccccc3)ccc2n1CCCOc1cccc2ccccc12
InChIInChI=1S/C40H39NO4/c1-4-43-40(42)39-38(34-20-11-10-18-32(34)28(2)3)35-26-31(45-27-29-14-6-5-7-15-29)22-23-36(35)41(39)24-13-25-44-37-21-12-17-30-16-8-9-19-33(30)37/h5-12,14-23,26,28H,4,13,24-25,27H2,1-3H3
InChIKeyRGKACMULOZZEIR-UHFFFAOYSA-N
MW597.76 g/mol
LogP9.81
Rot. Bonds12

About ethyl 1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-(2-propan-2-ylphenyl)indole-2-carboxylate

ethyl 1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-(2-propan-2-ylphenyl)indole-2-carboxylate (PubChem CID 67316990) has the molecular formula C40H39NO4 and a molecular weight of 597.76 g/mol. Its IUPAC name is ethyl 1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-(2-propan-2-ylphenyl)indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-(2-propan-2-ylphenyl)indole-2-carboxylate
PubChem CID67316990
Molecular FormulaC40H39NO4
Molecular Weight597.76 g/mol
Exact Mass597.29
IUPAC Nameethyl 1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-(2-propan-2-ylphenyl)indole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2C(C)C)c2cc(OCc3ccccc3)ccc2n1CCCOc1cccc2ccccc12
InChIInChI=1S/C40H39NO4/c1-4-43-40(42)39-38(34-20-11-10-18-32(34)28(2)3)35-26-31(45-27-29-14-6-5-7-15-29)22-23-36(35)41(39)24-13-25-44-37-21-12-17-30-16-8-9-19-33(30)37/h5-12,14-23,26,28H,4,13,24-25,27H2,1-3H3
InChIKeyRGKACMULOZZEIR-UHFFFAOYSA-N
XLogP9.81
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.76
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-morpholin-4-ylbutoxy)-1-(3-naphthalen-1-yloxypropyl)-3-(2-propan-2-ylphenyl)indole-2-carboxylic acid
CID 67315499
ethyl 3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
CID 67316661
5-hydroxy-3-(2-propan-2-ylphenyl)-1-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]indole-2-carboxylic acid
CID 67316979
ethyl 1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
CID 90082821
1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-[3-(trifluoromethoxy)anilino]indole-2-carboxylic acid
CID 67316609
3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
CID 25101053
ethyl 5-hydroxy-2-methyl-1-(2-naphthalen-1-yloxyethyl)indole-3-carboxylate
CID 1036735
[1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-[3-(trifluoromethoxy)anilino]indol-2-yl] hydrogen carbonate
CID 118340049
3-(2-methylphenyl)-1-(4-naphthalen-2-yloxybutyl)indole-2-carboxylic acid
CID 25101208
4-[4-[1-(3-naphthalen-1-yloxypropyl)-3-(2-propan-2-ylphenyl)indol-5-yl]oxybutyl]morpholine
CID 91321039
ethyl 4-phenylmethoxynaphthalene-2-carboxylate
CID 22127020
ethyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate
CID 54725281

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-(2-propan-2-ylphenyl)indole-2-carboxylate?
The IUPAC name of ethyl 1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-(2-propan-2-ylphenyl)indole-2-carboxylate (CID 67316990) is ethyl 1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-(2-propan-2-ylphenyl)indole-2-carboxylate.
What is the SMILES notation for ethyl 1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-(2-propan-2-ylphenyl)indole-2-carboxylate?
The canonical SMILES for ethyl 1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-(2-propan-2-ylphenyl)indole-2-carboxylate is CCOC(=O)c1c(-c2ccccc2C(C)C)c2cc(OCc3ccccc3)ccc2n1CCCOc1cccc2ccccc12.
What is the InChIKey of ethyl 1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-(2-propan-2-ylphenyl)indole-2-carboxylate?
The InChIKey is RGKACMULOZZEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39NO4/c1-4-43-40(42)39-38(34-20-11-10-18-32(34)28(2)3)35-26-31(45-27-29-14-6-5-7-15-29)22-23-36(35)41(39)24-13-25-44-37-21-12-17-30-16-8-9-19-33(30)37/h5-12,14-23,26,28H,4,13,24-25,27H2,1-3H3.
What are the key properties of ethyl 1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-(2-propan-2-ylphenyl)indole-2-carboxylate?
ethyl 1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-(2-propan-2-ylphenyl)indole-2-carboxylate has a molecular weight of 597.76 g/mol, XLogP of 9.81, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-(2-propan-2-ylphenyl)indole-2-carboxylate is sourced from PubChem (CID 67316990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).