ethyl 4-[2-(benzhydrylamino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate

C25H25N3O3 — CID 6488354

IUPACethyl 4-[2-(benzhydrylamino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2c(ccn2C)n1CC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25N3O3/c1-3-31-25(30)22-16-21-20(14-15-27(21)2)28(22)17-23(29)26-24(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-16,24H,3,17H2,1-2H3,(H,26,29)
InChIKeyDTFFPEVTIGWXNO-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.06
Rot. Bonds7

About ethyl 4-[2-(benzhydrylamino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate

ethyl 4-[2-(benzhydrylamino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate (PubChem CID 6488354) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is ethyl 4-[2-(benzhydrylamino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(benzhydrylamino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
PubChem CID6488354
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Nameethyl 4-[2-(benzhydrylamino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2c(ccn2C)n1CC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25N3O3/c1-3-31-25(30)22-16-21-20(14-15-27(21)2)28(22)17-23(29)26-24(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-16,24H,3,17H2,1-2H3,(H,26,29)
InChIKeyDTFFPEVTIGWXNO-UHFFFAOYSA-N
XLogP4.06
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(benzhydrylamino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 4-[2-(benzhydrylamino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate (CID 6488354) is ethyl 4-[2-(benzhydrylamino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-(benzhydrylamino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 4-[2-(benzhydrylamino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2c(ccn2C)n1CC(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 4-[2-(benzhydrylamino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
The InChIKey is DTFFPEVTIGWXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-3-31-25(30)22-16-21-20(14-15-27(21)2)28(22)17-23(29)26-24(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-16,24H,3,17H2,1-2H3,(H,26,29).
What are the key properties of ethyl 4-[2-(benzhydrylamino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
ethyl 4-[2-(benzhydrylamino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(benzhydrylamino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 6488354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).