propan-2-yl 4-[2-(N-benzylanilino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate

C26H27N3O3 — CID 3231931

IUPACpropan-2-yl 4-[2-(N-benzylanilino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCC(C)OC(=O)c1cc2c(ccn2C)n1CC(=O)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C26H27N3O3/c1-19(2)32-26(31)24-16-23-22(14-15-27(23)3)29(24)18-25(30)28(21-12-8-5-9-13-21)17-20-10-6-4-7-11-20/h4-16,19H,17-18H2,1-3H3
InChIKeyRRELPZIEZSCVER-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.78
Rot. Bonds7

About propan-2-yl 4-[2-(N-benzylanilino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate

propan-2-yl 4-[2-(N-benzylanilino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate (PubChem CID 3231931) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is propan-2-yl 4-[2-(N-benzylanilino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[2-(N-benzylanilino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
PubChem CID3231931
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Namepropan-2-yl 4-[2-(N-benzylanilino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCC(C)OC(=O)c1cc2c(ccn2C)n1CC(=O)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C26H27N3O3/c1-19(2)32-26(31)24-16-23-22(14-15-27(23)3)29(24)18-25(30)28(21-12-8-5-9-13-21)17-20-10-6-4-7-11-20/h4-16,19H,17-18H2,1-3H3
InChIKeyRRELPZIEZSCVER-UHFFFAOYSA-N
XLogP4.78
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[2-(N-benzylanilino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of propan-2-yl 4-[2-(N-benzylanilino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate (CID 3231931) is propan-2-yl 4-[2-(N-benzylanilino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-[2-(N-benzylanilino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for propan-2-yl 4-[2-(N-benzylanilino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate is CC(C)OC(=O)c1cc2c(ccn2C)n1CC(=O)N(Cc1ccccc1)c1ccccc1.
What is the InChIKey of propan-2-yl 4-[2-(N-benzylanilino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
The InChIKey is RRELPZIEZSCVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-19(2)32-26(31)24-16-23-22(14-15-27(23)3)29(24)18-25(30)28(21-12-8-5-9-13-21)17-20-10-6-4-7-11-20/h4-16,19H,17-18H2,1-3H3.
What are the key properties of propan-2-yl 4-[2-(N-benzylanilino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
propan-2-yl 4-[2-(N-benzylanilino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate has a molecular weight of 429.52 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[2-(N-benzylanilino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 3231931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).