(2S)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(9-ethylcarbazol-3-yl)-5-oxopyrrolidine-2-carboxamide

C29H27N3O6 — CID 40891067

IUPAC(2S)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(9-ethylcarbazol-3-yl)-5-oxopyrrolidine-2-carboxamide
SMILESCCn1c2ccccc2c2cc(NC(=O)[C@@H]3CCC(=O)N3[C@@H]3OC(=O)c4c3ccc(OC)c4OC)ccc21
InChIInChI=1S/C29H27N3O6/c1-4-31-20-8-6-5-7-17(20)19-15-16(9-11-21(19)31)30-27(34)22-12-14-24(33)32(22)28-18-10-13-23(36-2)26(37-3)25(18)29(35)38-28/h5-11,13,15,22,28H,4,12,14H2,1-3H3,(H,30,34)/t22-,28+/m0/s1
InChIKeyJMGMSZDOGDGSIK-RBISFHTESA-N
MW513.55 g/mol
LogP4.63
Rot. Bonds6

About (2S)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(9-ethylcarbazol-3-yl)-5-oxopyrrolidine-2-carboxamide

(2S)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(9-ethylcarbazol-3-yl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 40891067) has the molecular formula C29H27N3O6 and a molecular weight of 513.55 g/mol. Its IUPAC name is (2S)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(9-ethylcarbazol-3-yl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(9-ethylcarbazol-3-yl)-5-oxopyrrolidine-2-carboxamide
PubChem CID40891067
Molecular FormulaC29H27N3O6
Molecular Weight513.55 g/mol
Exact Mass513.19
IUPAC Name(2S)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(9-ethylcarbazol-3-yl)-5-oxopyrrolidine-2-carboxamide
SMILESCCn1c2ccccc2c2cc(NC(=O)[C@@H]3CCC(=O)N3[C@@H]3OC(=O)c4c3ccc(OC)c4OC)ccc21
InChIInChI=1S/C29H27N3O6/c1-4-31-20-8-6-5-7-17(20)19-15-16(9-11-21(19)31)30-27(34)22-12-14-24(33)32(22)28-18-10-13-23(36-2)26(37-3)25(18)29(35)38-28/h5-11,13,15,22,28H,4,12,14H2,1-3H3,(H,30,34)/t22-,28+/m0/s1
InChIKeyJMGMSZDOGDGSIK-RBISFHTESA-N
XLogP4.63
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-(4-methylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 3479437
(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide
CID 6568165
1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxamide
CID 3739993
(2S)-N-cyclopentyl-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide
CID 7083769
(2S)-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(2-methylpropyl)-5-oxopyrrolidine-2-carboxamide
CID 7083681
(2S)-N-(2,5-dichlorophenyl)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide
CID 25426998
(2S)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 40911142
(2S)-N-(3,4-dimethoxyphenyl)-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide
CID 7083406
(2S)-N-(4-bromo-2-fluorophenyl)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide
CID 40911157
(2S)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(3-methylbutyl)-5-oxopyrrolidine-2-carboxamide
CID 7084214
(2S)-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxo-N-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 7083449
(2S)-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 6568133

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(9-ethylcarbazol-3-yl)-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(9-ethylcarbazol-3-yl)-5-oxopyrrolidine-2-carboxamide (CID 40891067) is (2S)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(9-ethylcarbazol-3-yl)-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(9-ethylcarbazol-3-yl)-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(9-ethylcarbazol-3-yl)-5-oxopyrrolidine-2-carboxamide is CCn1c2ccccc2c2cc(NC(=O)[C@@H]3CCC(=O)N3[C@@H]3OC(=O)c4c3ccc(OC)c4OC)ccc21.
What is the InChIKey of (2S)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(9-ethylcarbazol-3-yl)-5-oxopyrrolidine-2-carboxamide?
The InChIKey is JMGMSZDOGDGSIK-RBISFHTESA-N. The full InChI is InChI=1S/C29H27N3O6/c1-4-31-20-8-6-5-7-17(20)19-15-16(9-11-21(19)31)30-27(34)22-12-14-24(33)32(22)28-18-10-13-23(36-2)26(37-3)25(18)29(35)38-28/h5-11,13,15,22,28H,4,12,14H2,1-3H3,(H,30,34)/t22-,28+/m0/s1.
What are the key properties of (2S)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(9-ethylcarbazol-3-yl)-5-oxopyrrolidine-2-carboxamide?
(2S)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(9-ethylcarbazol-3-yl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 513.55 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(9-ethylcarbazol-3-yl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 40891067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).