ethane;ethyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate

C34H41F2N3O3 — CID 166152664

IUPACethane;ethyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate
SMILESCC.CC.CCOC(=O)c1[nH]c2c(-c3c(C)nn(C)c3C)c(F)ccc2c1CCCOc1cccc2cc(F)ccc12
InChIInChI=1S/C30H29F2N3O3.2C2H6/c1-5-37-30(36)29-22(9-7-15-38-25-10-6-8-19-16-20(31)11-12-21(19)25)23-13-14-24(32)27(28(23)33-29)26-17(2)34-35(4)18(26)3;2*1-2/h6,8,10-14,16,33H,5,7,9,15H2,1-4H3;2*1-2H3
InChIKeyFLOBYHZJHXGYHT-UHFFFAOYSA-N
MW577.72 g/mol
LogP8.86
Rot. Bonds8

About ethane;ethyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate

ethane;ethyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate (PubChem CID 166152664) has the molecular formula C34H41F2N3O3 and a molecular weight of 577.72 g/mol. Its IUPAC name is ethane;ethyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate
PubChem CID166152664
Molecular FormulaC34H41F2N3O3
Molecular Weight577.72 g/mol
Exact Mass577.31
IUPAC Nameethane;ethyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate
SMILESCC.CC.CCOC(=O)c1[nH]c2c(-c3c(C)nn(C)c3C)c(F)ccc2c1CCCOc1cccc2cc(F)ccc12
InChIInChI=1S/C30H29F2N3O3.2C2H6/c1-5-37-30(36)29-22(9-7-15-38-25-10-6-8-19-16-20(31)11-12-21(19)25)23-13-14-24(32)27(28(23)33-29)26-17(2)34-35(4)18(26)3;2*1-2/h6,8,10-14,16,33H,5,7,9,15H2,1-4H3;2*1-2H3
InChIKeyFLOBYHZJHXGYHT-UHFFFAOYSA-N
XLogP8.86
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.72
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethane;ethyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate?
The IUPAC name of ethane;ethyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate (CID 166152664) is ethane;ethyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate.
What is the SMILES notation for ethane;ethyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate?
The canonical SMILES for ethane;ethyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate is CC.CC.CCOC(=O)c1[nH]c2c(-c3c(C)nn(C)c3C)c(F)ccc2c1CCCOc1cccc2cc(F)ccc12.
What is the InChIKey of ethane;ethyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate?
The InChIKey is FLOBYHZJHXGYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N3O3.2C2H6/c1-5-37-30(36)29-22(9-7-15-38-25-10-6-8-19-16-20(31)11-12-21(19)25)23-13-14-24(32)27(28(23)33-29)26-17(2)34-35(4)18(26)3;2*1-2/h6,8,10-14,16,33H,5,7,9,15H2,1-4H3;2*1-2H3.
What are the key properties of ethane;ethyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate?
ethane;ethyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate has a molecular weight of 577.72 g/mol, XLogP of 8.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate is sourced from PubChem (CID 166152664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).