ethyl 3-[3-(4-ethoxycarbonylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate

C21H28N4O5 — CID 661584

IUPACethyl 3-[3-(4-ethoxycarbonylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccccc2c1NC(=O)CCN1CCN(C(=O)OCC)CC1
InChIInChI=1S/C21H28N4O5/c1-3-29-20(27)19-18(15-7-5-6-8-16(15)22-19)23-17(26)9-10-24-11-13-25(14-12-24)21(28)30-4-2/h5-8,22H,3-4,9-14H2,1-2H3,(H,23,26)
InChIKeySMCFDEGCRUWHGC-UHFFFAOYSA-N
MW416.48 g/mol
LogP2.45
Rot. Bonds7

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

ethyl 3-[3-(4-ethoxycarbonylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate (PubChem CID 661584) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is ethyl 3-[3-(4-ethoxycarbonylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-(4-ethoxycarbonylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate
PubChem CID661584
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Nameethyl 3-[3-(4-ethoxycarbonylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccccc2c1NC(=O)CCN1CCN(C(=O)OCC)CC1
InChIInChI=1S/C21H28N4O5/c1-3-29-20(27)19-18(15-7-5-6-8-16(15)22-19)23-17(26)9-10-24-11-13-25(14-12-24)21(28)30-4-2/h5-8,22H,3-4,9-14H2,1-2H3,(H,23,26)
InChIKeySMCFDEGCRUWHGC-UHFFFAOYSA-N
XLogP2.45
TPSA103.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(4-ethoxycarbonylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[3-(4-ethoxycarbonylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate (CID 661584) is ethyl 3-[3-(4-ethoxycarbonylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[3-(4-ethoxycarbonylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[3-(4-ethoxycarbonylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccccc2c1NC(=O)CCN1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 3-[3-(4-ethoxycarbonylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate?
The InChIKey is SMCFDEGCRUWHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-3-29-20(27)19-18(15-7-5-6-8-16(15)22-19)23-17(26)9-10-24-11-13-25(14-12-24)21(28)30-4-2/h5-8,22H,3-4,9-14H2,1-2H3,(H,23,26).
What are the key properties of ethyl 3-[3-(4-ethoxycarbonylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate?
ethyl 3-[3-(4-ethoxycarbonylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate has a molecular weight of 416.48 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(4-ethoxycarbonylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate is sourced from PubChem (CID 661584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).