ethyl 3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]-5-methoxy-1-methylindole-2-carboxylate

C25H29FN4O4 — CID 3814896

IUPACethyl 3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]-5-methoxy-1-methylindole-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)c2cc(OC)ccc2n1C
InChIInChI=1S/C25H29FN4O4/c1-4-34-25(32)24-23(20-15-19(33-3)9-10-21(20)28(24)2)27-22(31)16-29-11-13-30(14-12-29)18-7-5-17(26)6-8-18/h5-10,15H,4,11-14,16H2,1-3H3,(H,27,31)
InChIKeyGROKIBNGTUOWAB-UHFFFAOYSA-N
MW468.53 g/mol
LogP3.26
Rot. Bonds7

About ethyl 3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]-5-methoxy-1-methylindole-2-carboxylate

ethyl 3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]-5-methoxy-1-methylindole-2-carboxylate (PubChem CID 3814896) has the molecular formula C25H29FN4O4 and a molecular weight of 468.53 g/mol. Its IUPAC name is ethyl 3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]-5-methoxy-1-methylindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]-5-methoxy-1-methylindole-2-carboxylate
PubChem CID3814896
Molecular FormulaC25H29FN4O4
Molecular Weight468.53 g/mol
Exact Mass468.22
IUPAC Nameethyl 3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]-5-methoxy-1-methylindole-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)c2cc(OC)ccc2n1C
InChIInChI=1S/C25H29FN4O4/c1-4-34-25(32)24-23(20-15-19(33-3)9-10-21(20)28(24)2)27-22(31)16-29-11-13-30(14-12-29)18-7-5-17(26)6-8-18/h5-10,15H,4,11-14,16H2,1-3H3,(H,27,31)
InChIKeyGROKIBNGTUOWAB-UHFFFAOYSA-N
XLogP3.26
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]-5-methoxy-1-methylindole-2-carboxylate with MolForge

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Related Compounds

ethyl 3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]acetyl]amino]-5-methoxy-1-methylindole-2-carboxylate
CID 5112312
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CID 3343079
N-(4-ethoxyphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
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ethyl 5-methoxy-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1-benzofuran-2-carboxylate
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ethyl 5-methoxy-3-[3-(4-phenylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate
CID 3799403
2-[4-(4-fluorophenyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethanone
CID 5090901
dimethyl 5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 22198635
N-(3,5-dimethylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 1374681
N-(3,5-dimethylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 6465206
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 863788
2-[4-(4-methoxyphenyl)piperazin-1-yl]acetohydrazide
CID 2755809
N-(4-fluoro-2-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]-5-methoxy-1-methylindole-2-carboxylate?
The IUPAC name of ethyl 3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]-5-methoxy-1-methylindole-2-carboxylate (CID 3814896) is ethyl 3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]-5-methoxy-1-methylindole-2-carboxylate.
What is the SMILES notation for ethyl 3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]-5-methoxy-1-methylindole-2-carboxylate?
The canonical SMILES for ethyl 3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]-5-methoxy-1-methylindole-2-carboxylate is CCOC(=O)c1c(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)c2cc(OC)ccc2n1C.
What is the InChIKey of ethyl 3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]-5-methoxy-1-methylindole-2-carboxylate?
The InChIKey is GROKIBNGTUOWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O4/c1-4-34-25(32)24-23(20-15-19(33-3)9-10-21(20)28(24)2)27-22(31)16-29-11-13-30(14-12-29)18-7-5-17(26)6-8-18/h5-10,15H,4,11-14,16H2,1-3H3,(H,27,31).
What are the key properties of ethyl 3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]-5-methoxy-1-methylindole-2-carboxylate?
ethyl 3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]-5-methoxy-1-methylindole-2-carboxylate has a molecular weight of 468.53 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]-5-methoxy-1-methylindole-2-carboxylate is sourced from PubChem (CID 3814896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).