ethyl 5-fluoro-3-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate

C26H29FN4O3 — CID 5389213

IUPACethyl 5-fluoro-3-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CN1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C26H29FN4O3/c1-2-34-26(33)25-24(21-17-20(27)10-11-22(21)28-25)29-23(32)18-31-15-13-30(14-16-31)12-6-9-19-7-4-3-5-8-19/h3-11,17,28H,2,12-16,18H2,1H3,(H,29,32)/b9-6+
InChIKeyAUIDSNCYVYSACM-RMKNXTFCSA-N
MW464.54 g/mol
LogP3.75
Rot. Bonds8

About ethyl 5-fluoro-3-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate

ethyl 5-fluoro-3-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate (PubChem CID 5389213) has the molecular formula C26H29FN4O3 and a molecular weight of 464.54 g/mol. Its IUPAC name is ethyl 5-fluoro-3-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-fluoro-3-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
PubChem CID5389213
Molecular FormulaC26H29FN4O3
Molecular Weight464.54 g/mol
Exact Mass464.22
IUPAC Nameethyl 5-fluoro-3-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CN1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C26H29FN4O3/c1-2-34-26(33)25-24(21-17-20(27)10-11-22(21)28-25)29-23(32)18-31-15-13-30(14-16-31)12-6-9-19-7-4-3-5-8-19/h3-11,17,28H,2,12-16,18H2,1H3,(H,29,32)/b9-6+
InChIKeyAUIDSNCYVYSACM-RMKNXTFCSA-N
XLogP3.75
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-fluoro-3-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-fluoro-3-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate (CID 5389213) is ethyl 5-fluoro-3-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-fluoro-3-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-fluoro-3-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CN1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of ethyl 5-fluoro-3-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
The InChIKey is AUIDSNCYVYSACM-RMKNXTFCSA-N. The full InChI is InChI=1S/C26H29FN4O3/c1-2-34-26(33)25-24(21-17-20(27)10-11-22(21)28-25)29-23(32)18-31-15-13-30(14-16-31)12-6-9-19-7-4-3-5-8-19/h3-11,17,28H,2,12-16,18H2,1H3,(H,29,32)/b9-6+.
What are the key properties of ethyl 5-fluoro-3-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
ethyl 5-fluoro-3-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate has a molecular weight of 464.54 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-3-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 5389213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).