N-[2-[(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methyl-3-oxopyrrolidin-2-yl]ethyl]acetamide

C25H28N4O4 — CID 146738038

IUPACN-[2-[(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methyl-3-oxopyrrolidin-2-yl]ethyl]acetamide
SMILES[H]/N=C1/C(=C2Cc3ccccc3N2)C(=O)[C@@](C)(CCNC(C)=O)N1c1cc(OC)cc(OC)c1
InChIInChI=1S/C25H28N4O4/c1-15(30)27-10-9-25(2)23(31)22(21-11-16-7-5-6-8-20(16)28-21)24(26)29(25)17-12-18(32-3)14-19(13-17)33-4/h5-8,12-14,26,28H,9-11H2,1-4H3,(H,27,30)/b22-21?,26-24-/t25-/m1/s1
InChIKeyWZBDTYPICAWLDT-DTPHTMDDSA-N
MW448.52 g/mol
LogP3.28
Rot. Bonds6

About N-[2-[(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methyl-3-oxopyrrolidin-2-yl]ethyl]acetamide

N-[2-[(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methyl-3-oxopyrrolidin-2-yl]ethyl]acetamide (PubChem CID 146738038) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is N-[2-[(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methyl-3-oxopyrrolidin-2-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methyl-3-oxopyrrolidin-2-yl]ethyl]acetamide
PubChem CID146738038
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC NameN-[2-[(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methyl-3-oxopyrrolidin-2-yl]ethyl]acetamide
SMILES[H]/N=C1/C(=C2Cc3ccccc3N2)C(=O)[C@@](C)(CCNC(C)=O)N1c1cc(OC)cc(OC)c1
InChIInChI=1S/C25H28N4O4/c1-15(30)27-10-9-25(2)23(31)22(21-11-16-7-5-6-8-20(16)28-21)24(26)29(25)17-12-18(32-3)14-19(13-17)33-4/h5-8,12-14,26,28H,9-11H2,1-4H3,(H,27,30)/b22-21?,26-24-/t25-/m1/s1
InChIKeyWZBDTYPICAWLDT-DTPHTMDDSA-N
XLogP3.28
TPSA103.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-N-[(4-carbamimidoylphenyl)methyl]-2-N-(3,5-dimethoxyphenyl)-2-N-ethylcyclopent-2-ene-1,2-dicarboxamide
CID 10874054
2-{7-Benzyl-2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-3-YL}-N-(3,5-dimethoxyphenyl)acetamide
CID 45501050
1-(1-acetyl-2,3-dihydro-1H-indol-5-yl)-N-(3,5-dimethoxyphenyl)-5-oxo-3-pyrrolidinecarboxamide
CID 53155631
1-(3,5-Dimethoxyphenyl)-4-(7-fluoro-1,3-dihydroindol-2-ylidene)-5-iminopyrrolidin-3-one
CID 148007894
1-(3,5-Dimethoxyphenyl)-4-(6-fluoro-1,3-dihydroindol-2-ylidene)-5-iminopyrrolidin-3-one
CID 157578518
2-(6-benzyl-2-methyl-4-oxo-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-3(4H)-yl)-N-(3,5-dimethoxyphenyl)acetamide
CID 49663618
N-(3,5-dimethoxyphenyl)-2-(6-ethyl-4-oxo-2-phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-3(4H)-yl)acetamide
CID 52906171
1-(3,5-Dimethoxyphenyl)-5-imino-4-(7-methoxy-1,3-dihydroindol-2-ylidene)pyrrolidin-3-one
CID 146716552
6-(1,3-Dihydroindol-2-ylidene)-4-(3,5-dimethoxyphenyl)-5-imino-4-azaspiro[2.4]heptan-7-one
CID 146724943
2-Acetyl-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-methyliminopyrrolidin-3-one
CID 146734953
4-(1,3-Dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methyl-5-methyliminopyrrolidin-3-one
CID 146756415
3-(1,3-Dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-imino-8-methyl-1,8-diazaspiro[4.5]decan-4-one
CID 146800316

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methyl-3-oxopyrrolidin-2-yl]ethyl]acetamide?
The IUPAC name of N-[2-[(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methyl-3-oxopyrrolidin-2-yl]ethyl]acetamide (CID 146738038) is N-[2-[(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methyl-3-oxopyrrolidin-2-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methyl-3-oxopyrrolidin-2-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methyl-3-oxopyrrolidin-2-yl]ethyl]acetamide is [H]/N=C1/C(=C2Cc3ccccc3N2)C(=O)[C@@](C)(CCNC(C)=O)N1c1cc(OC)cc(OC)c1.
What is the InChIKey of N-[2-[(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methyl-3-oxopyrrolidin-2-yl]ethyl]acetamide?
The InChIKey is WZBDTYPICAWLDT-DTPHTMDDSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-15(30)27-10-9-25(2)23(31)22(21-11-16-7-5-6-8-20(16)28-21)24(26)29(25)17-12-18(32-3)14-19(13-17)33-4/h5-8,12-14,26,28H,9-11H2,1-4H3,(H,27,30)/b22-21?,26-24-/t25-/m1/s1.
What are the key properties of N-[2-[(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methyl-3-oxopyrrolidin-2-yl]ethyl]acetamide?
N-[2-[(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methyl-3-oxopyrrolidin-2-yl]ethyl]acetamide has a molecular weight of 448.52 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methyl-3-oxopyrrolidin-2-yl]ethyl]acetamide is sourced from PubChem (CID 146738038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).