1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid

C30H31BrN4O4 — CID 67281016

IUPAC1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid
SMILESCC(C)c1c(C(=O)O)c(-c2ccccc2)c(C=C2C(=O)Nc3ccc(Br)cc32)n1C(CC(N)=O)N1CCCC1
InChIInChI=1S/C30H31BrN4O4/c1-17(2)28-27(30(38)39)26(18-8-4-3-5-9-18)23(35(28)25(16-24(32)36)34-12-6-7-13-34)15-21-20-14-19(31)10-11-22(20)33-29(21)37/h3-5,8-11,14-15,17,25H,6-7,12-13,16H2,1-2H3,(H2,32,36)(H,33,37)(H,38,39)
InChIKeyGPKCPVVAKVWMFF-UHFFFAOYSA-N
MW591.51 g/mol
LogP5.70
Rot. Bonds8

About 1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid

1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid (PubChem CID 67281016) has the molecular formula C30H31BrN4O4 and a molecular weight of 591.51 g/mol. Its IUPAC name is 1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid
PubChem CID67281016
Molecular FormulaC30H31BrN4O4
Molecular Weight591.51 g/mol
Exact Mass590.15
IUPAC Name1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid
SMILESCC(C)c1c(C(=O)O)c(-c2ccccc2)c(C=C2C(=O)Nc3ccc(Br)cc32)n1C(CC(N)=O)N1CCCC1
InChIInChI=1S/C30H31BrN4O4/c1-17(2)28-27(30(38)39)26(18-8-4-3-5-9-18)23(35(28)25(16-24(32)36)34-12-6-7-13-34)15-21-20-14-19(31)10-11-22(20)33-29(21)37/h3-5,8-11,14-15,17,25H,6-7,12-13,16H2,1-2H3,(H2,32,36)(H,33,37)(H,38,39)
InChIKeyGPKCPVVAKVWMFF-UHFFFAOYSA-N
XLogP5.70
TPSA117.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.51
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid?
The IUPAC name of 1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid (CID 67281016) is 1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid is CC(C)c1c(C(=O)O)c(-c2ccccc2)c(C=C2C(=O)Nc3ccc(Br)cc32)n1C(CC(N)=O)N1CCCC1.
What is the InChIKey of 1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid?
The InChIKey is GPKCPVVAKVWMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BrN4O4/c1-17(2)28-27(30(38)39)26(18-8-4-3-5-9-18)23(35(28)25(16-24(32)36)34-12-6-7-13-34)15-21-20-14-19(31)10-11-22(20)33-29(21)37/h3-5,8-11,14-15,17,25H,6-7,12-13,16H2,1-2H3,(H2,32,36)(H,33,37)(H,38,39).
What are the key properties of 1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid?
1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid has a molecular weight of 591.51 g/mol, XLogP of 5.70, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid is sourced from PubChem (CID 67281016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).