ethyl 1-[4-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]butyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methylindole-2-carboxylate

C36H42FN3O4 — CID 146701106

IUPACethyl 1-[4-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]butyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methylindole-2-carboxylate
SMILESCCOC(=O)c1c(CCCOc2cccc3cc(F)ccc23)c2ccc(C)cc2n1CCCCOCc1cc(CC)nn1C
InChIInChI=1S/C36H42FN3O4/c1-5-28-23-29(39(4)38-28)24-42-19-8-7-18-40-33-21-25(3)14-16-31(33)32(35(40)36(41)43-6-2)12-10-20-44-34-13-9-11-26-22-27(37)15-17-30(26)34/h9,11,13-17,21-23H,5-8,10,12,18-20,24H2,1-4H3
InChIKeyQUEYITMVUCZNQT-UHFFFAOYSA-N
MW599.75 g/mol
LogP7.72
Rot. Bonds15

About ethyl 1-[4-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]butyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methylindole-2-carboxylate

ethyl 1-[4-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]butyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methylindole-2-carboxylate (PubChem CID 146701106) has the molecular formula C36H42FN3O4 and a molecular weight of 599.75 g/mol. Its IUPAC name is ethyl 1-[4-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]butyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methylindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]butyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methylindole-2-carboxylate
PubChem CID146701106
Molecular FormulaC36H42FN3O4
Molecular Weight599.75 g/mol
Exact Mass599.32
IUPAC Nameethyl 1-[4-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]butyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methylindole-2-carboxylate
SMILESCCOC(=O)c1c(CCCOc2cccc3cc(F)ccc23)c2ccc(C)cc2n1CCCCOCc1cc(CC)nn1C
InChIInChI=1S/C36H42FN3O4/c1-5-28-23-29(39(4)38-28)24-42-19-8-7-18-40-33-21-25(3)14-16-31(33)32(35(40)36(41)43-6-2)12-10-20-44-34-13-9-11-26-22-27(37)15-17-30(26)34/h9,11,13-17,21-23H,5-8,10,12,18-20,24H2,1-4H3
InChIKeyQUEYITMVUCZNQT-UHFFFAOYSA-N
XLogP7.72
TPSA67.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.75
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]butyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methylindole-2-carboxylate?
The IUPAC name of ethyl 1-[4-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]butyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methylindole-2-carboxylate (CID 146701106) is ethyl 1-[4-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]butyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methylindole-2-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]butyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methylindole-2-carboxylate?
The canonical SMILES for ethyl 1-[4-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]butyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methylindole-2-carboxylate is CCOC(=O)c1c(CCCOc2cccc3cc(F)ccc23)c2ccc(C)cc2n1CCCCOCc1cc(CC)nn1C.
What is the InChIKey of ethyl 1-[4-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]butyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methylindole-2-carboxylate?
The InChIKey is QUEYITMVUCZNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42FN3O4/c1-5-28-23-29(39(4)38-28)24-42-19-8-7-18-40-33-21-25(3)14-16-31(33)32(35(40)36(41)43-6-2)12-10-20-44-34-13-9-11-26-22-27(37)15-17-30(26)34/h9,11,13-17,21-23H,5-8,10,12,18-20,24H2,1-4H3.
What are the key properties of ethyl 1-[4-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]butyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methylindole-2-carboxylate?
ethyl 1-[4-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]butyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methylindole-2-carboxylate has a molecular weight of 599.75 g/mol, XLogP of 7.72, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]butyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methylindole-2-carboxylate is sourced from PubChem (CID 146701106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).