ethyl 3-[[4-chloro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-1H-pyrrole-2-carboxylate

C20H26ClN3O4 — CID 166517080

IUPACethyl 3-[[4-chloro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1NCc1ccc(Cl)c(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H26ClN3O4/c1-5-27-18(25)17-16(8-9-22-17)23-11-13-6-7-15(21)14(10-13)12-24-19(26)28-20(2,3)4/h6-10,22-23H,5,11-12H2,1-4H3,(H,24,26)
InChIKeyGDJAWYWASGHDNK-UHFFFAOYSA-N
MW407.90 g/mol
LogP4.48
Rot. Bonds7

About ethyl 3-[[4-chloro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-1H-pyrrole-2-carboxylate

ethyl 3-[[4-chloro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-1H-pyrrole-2-carboxylate (PubChem CID 166517080) has the molecular formula C20H26ClN3O4 and a molecular weight of 407.90 g/mol. Its IUPAC name is ethyl 3-[[4-chloro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[4-chloro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-1H-pyrrole-2-carboxylate
PubChem CID166517080
Molecular FormulaC20H26ClN3O4
Molecular Weight407.90 g/mol
Exact Mass407.16
IUPAC Nameethyl 3-[[4-chloro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1NCc1ccc(Cl)c(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H26ClN3O4/c1-5-27-18(25)17-16(8-9-22-17)23-11-13-6-7-15(21)14(10-13)12-24-19(26)28-20(2,3)4/h6-10,22-23H,5,11-12H2,1-4H3,(H,24,26)
InChIKeyGDJAWYWASGHDNK-UHFFFAOYSA-N
XLogP4.48
TPSA92.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-chloro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[[4-chloro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-1H-pyrrole-2-carboxylate (CID 166517080) is ethyl 3-[[4-chloro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[[4-chloro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[[4-chloro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]ccc1NCc1ccc(Cl)c(CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of ethyl 3-[[4-chloro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-1H-pyrrole-2-carboxylate?
The InChIKey is GDJAWYWASGHDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O4/c1-5-27-18(25)17-16(8-9-22-17)23-11-13-6-7-15(21)14(10-13)12-24-19(26)28-20(2,3)4/h6-10,22-23H,5,11-12H2,1-4H3,(H,24,26).
What are the key properties of ethyl 3-[[4-chloro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-1H-pyrrole-2-carboxylate?
ethyl 3-[[4-chloro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-1H-pyrrole-2-carboxylate has a molecular weight of 407.90 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-chloro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166517080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).