ethyl 2-[(3S)-3-[acetyl-[2-(2-fluorophenyl)ethyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate

C26H28F2N2O3 — CID 123612912

IUPACethyl 2-[(3S)-3-[acetyl-[2-(2-fluorophenyl)ethyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
SMILESCCOC(=O)Cn1c2c(c3cc(F)ccc31)C[C@@H](N(CCc1ccccc1F)C(C)=O)CC2
InChIInChI=1S/C26H28F2N2O3/c1-3-33-26(32)16-30-24-10-8-19(27)14-21(24)22-15-20(9-11-25(22)30)29(17(2)31)13-12-18-6-4-5-7-23(18)28/h4-8,10,14,20H,3,9,11-13,15-16H2,1-2H3/t20-/m0/s1
InChIKeyJORHUEVIHXKNOJ-FQEVSTJZSA-N
MW454.52 g/mol
LogP4.43
Rot. Bonds7

About ethyl 2-[(3S)-3-[acetyl-[2-(2-fluorophenyl)ethyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate

ethyl 2-[(3S)-3-[acetyl-[2-(2-fluorophenyl)ethyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate (PubChem CID 123612912) has the molecular formula C26H28F2N2O3 and a molecular weight of 454.52 g/mol. Its IUPAC name is ethyl 2-[(3S)-3-[acetyl-[2-(2-fluorophenyl)ethyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-3-[acetyl-[2-(2-fluorophenyl)ethyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
PubChem CID123612912
Molecular FormulaC26H28F2N2O3
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Nameethyl 2-[(3S)-3-[acetyl-[2-(2-fluorophenyl)ethyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
SMILESCCOC(=O)Cn1c2c(c3cc(F)ccc31)C[C@@H](N(CCc1ccccc1F)C(C)=O)CC2
InChIInChI=1S/C26H28F2N2O3/c1-3-33-26(32)16-30-24-10-8-19(27)14-21(24)22-15-20(9-11-25(22)30)29(17(2)31)13-12-18-6-4-5-7-23(18)28/h4-8,10,14,20H,3,9,11-13,15-16H2,1-2H3/t20-/m0/s1
InChIKeyJORHUEVIHXKNOJ-FQEVSTJZSA-N
XLogP4.43
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-3-[acetyl-[2-(2-fluorophenyl)ethyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?
The IUPAC name of ethyl 2-[(3S)-3-[acetyl-[2-(2-fluorophenyl)ethyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate (CID 123612912) is ethyl 2-[(3S)-3-[acetyl-[2-(2-fluorophenyl)ethyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S)-3-[acetyl-[2-(2-fluorophenyl)ethyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?
The canonical SMILES for ethyl 2-[(3S)-3-[acetyl-[2-(2-fluorophenyl)ethyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate is CCOC(=O)Cn1c2c(c3cc(F)ccc31)C[C@@H](N(CCc1ccccc1F)C(C)=O)CC2.
What is the InChIKey of ethyl 2-[(3S)-3-[acetyl-[2-(2-fluorophenyl)ethyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?
The InChIKey is JORHUEVIHXKNOJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H28F2N2O3/c1-3-33-26(32)16-30-24-10-8-19(27)14-21(24)22-15-20(9-11-25(22)30)29(17(2)31)13-12-18-6-4-5-7-23(18)28/h4-8,10,14,20H,3,9,11-13,15-16H2,1-2H3/t20-/m0/s1.
What are the key properties of ethyl 2-[(3S)-3-[acetyl-[2-(2-fluorophenyl)ethyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?
ethyl 2-[(3S)-3-[acetyl-[2-(2-fluorophenyl)ethyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate has a molecular weight of 454.52 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-3-[acetyl-[2-(2-fluorophenyl)ethyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate is sourced from PubChem (CID 123612912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).