methyl 3-[[2-(4-ethoxycarbonylpiperazin-1-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate

C20H26N4O5 — CID 3348880

IUPACmethyl 3-[[2-(4-ethoxycarbonylpiperazin-1-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)Nc2c(C(=O)OC)[nH]c3cc(C)ccc23)CC1
InChIInChI=1S/C20H26N4O5/c1-4-29-20(27)24-9-7-23(8-10-24)12-16(25)22-17-14-6-5-13(2)11-15(14)21-18(17)19(26)28-3/h5-6,11,21H,4,7-10,12H2,1-3H3,(H,22,25)
InChIKeyNRNZWKLYTAOOAO-UHFFFAOYSA-N
MW402.45 g/mol
LogP1.98
Rot. Bonds5

About methyl 3-[[2-(4-ethoxycarbonylpiperazin-1-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate

methyl 3-[[2-(4-ethoxycarbonylpiperazin-1-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate (PubChem CID 3348880) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is methyl 3-[[2-(4-ethoxycarbonylpiperazin-1-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-ethoxycarbonylpiperazin-1-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate
PubChem CID3348880
Molecular FormulaC20H26N4O5
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Namemethyl 3-[[2-(4-ethoxycarbonylpiperazin-1-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)Nc2c(C(=O)OC)[nH]c3cc(C)ccc23)CC1
InChIInChI=1S/C20H26N4O5/c1-4-29-20(27)24-9-7-23(8-10-24)12-16(25)22-17-14-6-5-13(2)11-15(14)21-18(17)19(26)28-3/h5-6,11,21H,4,7-10,12H2,1-3H3,(H,22,25)
InChIKeyNRNZWKLYTAOOAO-UHFFFAOYSA-N
XLogP1.98
TPSA103.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-(4-ethoxycarbonylpiperazin-1-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-ethoxycarbonylpiperazin-1-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-[[2-(4-ethoxycarbonylpiperazin-1-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate (CID 3348880) is methyl 3-[[2-(4-ethoxycarbonylpiperazin-1-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(4-ethoxycarbonylpiperazin-1-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(4-ethoxycarbonylpiperazin-1-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate is CCOC(=O)N1CCN(CC(=O)Nc2c(C(=O)OC)[nH]c3cc(C)ccc23)CC1.
What is the InChIKey of methyl 3-[[2-(4-ethoxycarbonylpiperazin-1-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate?
The InChIKey is NRNZWKLYTAOOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5/c1-4-29-20(27)24-9-7-23(8-10-24)12-16(25)22-17-14-6-5-13(2)11-15(14)21-18(17)19(26)28-3/h5-6,11,21H,4,7-10,12H2,1-3H3,(H,22,25).
What are the key properties of methyl 3-[[2-(4-ethoxycarbonylpiperazin-1-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate?
methyl 3-[[2-(4-ethoxycarbonylpiperazin-1-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-ethoxycarbonylpiperazin-1-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate is sourced from PubChem (CID 3348880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).