ethyl 2-[6-fluoro-9-(1-phenylethyl)-1,2,3,4-tetrahydrocarbazol-1-yl]acetate

C24H26FNO2 — CID 57082654

IUPACethyl 2-[6-fluoro-9-(1-phenylethyl)-1,2,3,4-tetrahydrocarbazol-1-yl]acetate
SMILESCCOC(=O)CC1CCCc2c1n(C(C)c1ccccc1)c1ccc(F)cc21
InChIInChI=1S/C24H26FNO2/c1-3-28-23(27)14-18-10-7-11-20-21-15-19(25)12-13-22(21)26(24(18)20)16(2)17-8-5-4-6-9-17/h4-6,8-9,12-13,15-16,18H,3,7,10-11,14H2,1-2H3
InChIKeyMENDQQFGVUUWHZ-UHFFFAOYSA-N
MW379.48 g/mol
LogP5.76
Rot. Bonds5

About ethyl 2-[6-fluoro-9-(1-phenylethyl)-1,2,3,4-tetrahydrocarbazol-1-yl]acetate

ethyl 2-[6-fluoro-9-(1-phenylethyl)-1,2,3,4-tetrahydrocarbazol-1-yl]acetate (PubChem CID 57082654) has the molecular formula C24H26FNO2 and a molecular weight of 379.48 g/mol. Its IUPAC name is ethyl 2-[6-fluoro-9-(1-phenylethyl)-1,2,3,4-tetrahydrocarbazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-fluoro-9-(1-phenylethyl)-1,2,3,4-tetrahydrocarbazol-1-yl]acetate
PubChem CID57082654
Molecular FormulaC24H26FNO2
Molecular Weight379.48 g/mol
Exact Mass379.19
IUPAC Nameethyl 2-[6-fluoro-9-(1-phenylethyl)-1,2,3,4-tetrahydrocarbazol-1-yl]acetate
SMILESCCOC(=O)CC1CCCc2c1n(C(C)c1ccccc1)c1ccc(F)cc21
InChIInChI=1S/C24H26FNO2/c1-3-28-23(27)14-18-10-7-11-20-21-15-19(25)12-13-22(21)26(24(18)20)16(2)17-8-5-4-6-9-17/h4-6,8-9,12-13,15-16,18H,3,7,10-11,14H2,1-2H3
InChIKeyMENDQQFGVUUWHZ-UHFFFAOYSA-N
XLogP5.76
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.48
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-fluoro-9-(1-phenylethyl)-1,2,3,4-tetrahydrocarbazol-1-yl]acetate?
The IUPAC name of ethyl 2-[6-fluoro-9-(1-phenylethyl)-1,2,3,4-tetrahydrocarbazol-1-yl]acetate (CID 57082654) is ethyl 2-[6-fluoro-9-(1-phenylethyl)-1,2,3,4-tetrahydrocarbazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[6-fluoro-9-(1-phenylethyl)-1,2,3,4-tetrahydrocarbazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[6-fluoro-9-(1-phenylethyl)-1,2,3,4-tetrahydrocarbazol-1-yl]acetate is CCOC(=O)CC1CCCc2c1n(C(C)c1ccccc1)c1ccc(F)cc21.
What is the InChIKey of ethyl 2-[6-fluoro-9-(1-phenylethyl)-1,2,3,4-tetrahydrocarbazol-1-yl]acetate?
The InChIKey is MENDQQFGVUUWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO2/c1-3-28-23(27)14-18-10-7-11-20-21-15-19(25)12-13-22(21)26(24(18)20)16(2)17-8-5-4-6-9-17/h4-6,8-9,12-13,15-16,18H,3,7,10-11,14H2,1-2H3.
What are the key properties of ethyl 2-[6-fluoro-9-(1-phenylethyl)-1,2,3,4-tetrahydrocarbazol-1-yl]acetate?
ethyl 2-[6-fluoro-9-(1-phenylethyl)-1,2,3,4-tetrahydrocarbazol-1-yl]acetate has a molecular weight of 379.48 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-fluoro-9-(1-phenylethyl)-1,2,3,4-tetrahydrocarbazol-1-yl]acetate is sourced from PubChem (CID 57082654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).