ethyl 5-methoxy-3-[3-(4-phenylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate

C25H30N4O4 — CID 3799403

IUPACethyl 5-methoxy-3-[3-(4-phenylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H30N4O4/c1-3-33-25(31)24-23(20-17-19(32-2)9-10-21(20)26-24)27-22(30)11-12-28-13-15-29(16-14-28)18-7-5-4-6-8-18/h4-10,17,26H,3,11-16H2,1-2H3,(H,27,30)
InChIKeyGNLKTTUPVFUYST-UHFFFAOYSA-N
MW450.54 g/mol
LogP3.50
Rot. Bonds8

About ethyl 5-methoxy-3-[3-(4-phenylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate

ethyl 5-methoxy-3-[3-(4-phenylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate (PubChem CID 3799403) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is ethyl 5-methoxy-3-[3-(4-phenylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-methoxy-3-[3-(4-phenylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate
PubChem CID3799403
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Nameethyl 5-methoxy-3-[3-(4-phenylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H30N4O4/c1-3-33-25(31)24-23(20-17-19(32-2)9-10-21(20)26-24)27-22(30)11-12-28-13-15-29(16-14-28)18-7-5-4-6-8-18/h4-10,17,26H,3,11-16H2,1-2H3,(H,27,30)
InChIKeyGNLKTTUPVFUYST-UHFFFAOYSA-N
XLogP3.50
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoylamino]-5-methoxy-1H-indole-2-carboxylate
CID 5258884
ethyl 3-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-5-methoxy-1H-indole-2-carboxylate
CID 3343079
ethyl 3-[3-(3,5-dimethylpiperidin-1-yl)propanoylamino]-5-methoxy-1H-indole-2-carboxylate
CID 3784517
ethyl 3-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate
CID 3470366
ethyl 5,6-dimethoxy-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]-1H-indole-2-carboxylate
CID 3782807
ethyl 3-(ethoxycarbonylamino)-5-methoxy-1H-indole-2-carboxylate
CID 6615701
ethyl 3-[(2-hydroxy-2,2-diphenylacetyl)amino]-5-methoxy-1H-indole-2-carboxylate
CID 3731101
[2-[(2-ethoxycarbonyl-5-methoxy-1H-indol-3-yl)amino]-2-oxoethyl]-diethylazanium
CID 6944330
methyl 3-[3-(4-ethoxycarbonylpiperidin-1-yl)propanoylamino]-6-methoxy-1H-indole-2-carboxylate
CID 4269929
ethyl 5-ethoxy-3-[[2-[(2S)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 41010880
ethyl 3-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate
CID 3790297
methyl 3-[3-(4-benzylpiperazin-1-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate
CID 4678245

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methoxy-3-[3-(4-phenylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-methoxy-3-[3-(4-phenylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate (CID 3799403) is ethyl 5-methoxy-3-[3-(4-phenylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-methoxy-3-[3-(4-phenylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-methoxy-3-[3-(4-phenylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CCN1CCN(c2ccccc2)CC1.
What is the InChIKey of ethyl 5-methoxy-3-[3-(4-phenylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate?
The InChIKey is GNLKTTUPVFUYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-3-33-25(31)24-23(20-17-19(32-2)9-10-21(20)26-24)27-22(30)11-12-28-13-15-29(16-14-28)18-7-5-4-6-8-18/h4-10,17,26H,3,11-16H2,1-2H3,(H,27,30).
What are the key properties of ethyl 5-methoxy-3-[3-(4-phenylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate?
ethyl 5-methoxy-3-[3-(4-phenylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methoxy-3-[3-(4-phenylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate is sourced from PubChem (CID 3799403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).