Emb-fubinaca

Name: Emb-fubinaca — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₂H₂₄FN₃O₃ — CID 125181443

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACethyl (2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3-methylbutanoate

SMILESCCOC(=O)[C@@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(C)C

InChIInChI=1S/C22H24FN3O3/c1-4-29-22(28)19(14(2)3)24-21(27)20-17-7-5-6-8-18(17)26(25-20)13-15-9-11-16(23)12-10-15/h5-12,14,19H,4,13H2,1-3H3,(H,24,27)/t19-/m0/s1

InChIKeyYOECWCNJGHHTMN-IBGZPJMESA-N

MW397.45 g/mol

LogP3.54

Rot. Bonds7

About Emb-fubinaca

Emb-fubinaca (PubChem CID 125181443) has the molecular formula C₂₂H₂₄FN₃O₃ and a molecular weight of 397.45 g/mol. Its IUPAC name is ethyl (2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Name	Emb-fubinaca
PubChem CID	125181443
Molecular Formula	C₂₂H₂₄FN₃O₃
Molecular Weight	397.45 g/mol
Exact Mass	397.18
IUPAC Name	ethyl (2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3-methylbutanoate
SMILES	CCOC(=O)[C@@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(C)C
InChI	InChI=1S/C22H24FN3O3/c1-4-29-22(28)19(14(2)3)24-21(27)20-17-7-5-6-8-18(17)26(25-20)13-15-9-11-16(23)12-10-15/h5-12,14,19H,4,13H2,1-3H3,(H,24,27)/t19-/m0/s1
InChIKey	YOECWCNJGHHTMN-IBGZPJMESA-N
XLogP	3.54
TPSA	73.22 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.45
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of Emb-fubinaca?

The IUPAC name of Emb-fubinaca (CID 125181443) is ethyl (2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3-methylbutanoate.

What is the SMILES notation for Emb-fubinaca?

The canonical SMILES for Emb-fubinaca is CCOC(=O)[C@@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(C)C.

What is the InChIKey of Emb-fubinaca?

The InChIKey is YOECWCNJGHHTMN-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24FN3O3/c1-4-29-22(28)19(14(2)3)24-21(27)20-17-7-5-6-8-18(17)26(25-20)13-15-9-11-16(23)12-10-15/h5-12,14,19H,4,13H2,1-3H3,(H,24,27)/t19-/m0/s1.

What are the key properties of Emb-fubinaca?

Emb-fubinaca has a molecular weight of 397.45 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Emb-fubinaca is sourced from PubChem (CID 125181443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 125181443 — identifiers, structure, computed properties (public domain)

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