ethyl 3-[[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-5-fluoro-1H-indole-2-carboxylate

C21H26FN3O5 — CID 2002434

IUPACethyl 3-[[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-5-fluoro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CN1CCC[C@H](C(=O)OCC)C1
InChIInChI=1S/C21H26FN3O5/c1-3-29-20(27)13-6-5-9-25(11-13)12-17(26)24-18-15-10-14(22)7-8-16(15)23-19(18)21(28)30-4-2/h7-8,10,13,23H,3-6,9,11-12H2,1-2H3,(H,24,26)/t13-/m0/s1
InChIKeyALRCHGUGGUCZCX-ZDUSSCGKSA-N
MW419.45 g/mol
LogP2.70
Rot. Bonds7

About ethyl 3-[[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-5-fluoro-1H-indole-2-carboxylate

ethyl 3-[[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-5-fluoro-1H-indole-2-carboxylate (PubChem CID 2002434) has the molecular formula C21H26FN3O5 and a molecular weight of 419.45 g/mol. Its IUPAC name is ethyl 3-[[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-5-fluoro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-5-fluoro-1H-indole-2-carboxylate
PubChem CID2002434
Molecular FormulaC21H26FN3O5
Molecular Weight419.45 g/mol
Exact Mass419.19
IUPAC Nameethyl 3-[[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-5-fluoro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CN1CCC[C@H](C(=O)OCC)C1
InChIInChI=1S/C21H26FN3O5/c1-3-29-20(27)13-6-5-9-25(11-13)12-17(26)24-18-15-10-14(22)7-8-16(15)23-19(18)21(28)30-4-2/h7-8,10,13,23H,3-6,9,11-12H2,1-2H3,(H,24,26)/t13-/m0/s1
InChIKeyALRCHGUGGUCZCX-ZDUSSCGKSA-N
XLogP2.70
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-5-fluoro-1H-indole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate
CID 3790297
methyl 5-chloro-3-[[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 7196040
methyl 4-chloro-3-[[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 7562282
ethyl (3R)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]piperidine-3-carboxylate
CID 8533086
ethyl (3R)-1-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]piperidine-3-carboxylate
CID 30887295
methyl 3-[3-(4-ethoxycarbonylpiperidin-1-ium-1-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate
CID 7493911
ethyl 5-fluoro-3-[[2-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 131664656
ethyl 5-ethoxy-3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 3900647
ethyl 3-(ethylcarbamothioylamino)-5-fluoro-1H-indole-2-carboxylate
CID 947424
ethyl 5-bromo-3-[3-(3-methylpiperidin-1-yl)propanoylamino]-1H-indole-2-carboxylate
CID 3435433
ethyl 1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 16554662
methyl 5-bromo-3-[[2-(3-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 3752743

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-5-fluoro-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-5-fluoro-1H-indole-2-carboxylate (CID 2002434) is ethyl 3-[[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-5-fluoro-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-5-fluoro-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-5-fluoro-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CN1CCC[C@H](C(=O)OCC)C1.
What is the InChIKey of ethyl 3-[[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-5-fluoro-1H-indole-2-carboxylate?
The InChIKey is ALRCHGUGGUCZCX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H26FN3O5/c1-3-29-20(27)13-6-5-9-25(11-13)12-17(26)24-18-15-10-14(22)7-8-16(15)23-19(18)21(28)30-4-2/h7-8,10,13,23H,3-6,9,11-12H2,1-2H3,(H,24,26)/t13-/m0/s1.
What are the key properties of ethyl 3-[[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-5-fluoro-1H-indole-2-carboxylate?
ethyl 3-[[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-5-fluoro-1H-indole-2-carboxylate has a molecular weight of 419.45 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-5-fluoro-1H-indole-2-carboxylate is sourced from PubChem (CID 2002434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).