1-[3-amino-1-(diethylamino)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methylpyrrole-2-carboxylic acid

C22H25BrN4O4 — CID 67280933

IUPAC1-[3-amino-1-(diethylamino)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methylpyrrole-2-carboxylic acid
SMILESCCN(CC)C(CC(N)=O)n1c(C(=O)O)cc(C)c1C=C1C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C22H25BrN4O4/c1-4-26(5-2)20(11-19(24)28)27-17(12(3)8-18(27)22(30)31)10-15-14-9-13(23)6-7-16(14)25-21(15)29/h6-10,20H,4-5,11H2,1-3H3,(H2,24,28)(H,25,29)(H,30,31)
InChIKeyHOVWCOLTIWGLPR-UHFFFAOYSA-N
MW489.37 g/mol
LogP3.47
Rot. Bonds8

About 1-[3-amino-1-(diethylamino)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methylpyrrole-2-carboxylic acid

1-[3-amino-1-(diethylamino)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methylpyrrole-2-carboxylic acid (PubChem CID 67280933) has the molecular formula C22H25BrN4O4 and a molecular weight of 489.37 g/mol. Its IUPAC name is 1-[3-amino-1-(diethylamino)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-amino-1-(diethylamino)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methylpyrrole-2-carboxylic acid
PubChem CID67280933
Molecular FormulaC22H25BrN4O4
Molecular Weight489.37 g/mol
Exact Mass488.11
IUPAC Name1-[3-amino-1-(diethylamino)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methylpyrrole-2-carboxylic acid
SMILESCCN(CC)C(CC(N)=O)n1c(C(=O)O)cc(C)c1C=C1C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C22H25BrN4O4/c1-4-26(5-2)20(11-19(24)28)27-17(12(3)8-18(27)22(30)31)10-15-14-9-13(23)6-7-16(14)25-21(15)29/h6-10,20H,4-5,11H2,1-3H3,(H2,24,28)(H,25,29)(H,30,31)
InChIKeyHOVWCOLTIWGLPR-UHFFFAOYSA-N
XLogP3.47
TPSA117.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.37
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-amino-1-(diethylamino)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methylpyrrole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-1-(diethylamino)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methylpyrrole-2-carboxylic acid?
The IUPAC name of 1-[3-amino-1-(diethylamino)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methylpyrrole-2-carboxylic acid (CID 67280933) is 1-[3-amino-1-(diethylamino)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[3-amino-1-(diethylamino)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 1-[3-amino-1-(diethylamino)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methylpyrrole-2-carboxylic acid is CCN(CC)C(CC(N)=O)n1c(C(=O)O)cc(C)c1C=C1C(=O)Nc2ccc(Br)cc21.
What is the InChIKey of 1-[3-amino-1-(diethylamino)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methylpyrrole-2-carboxylic acid?
The InChIKey is HOVWCOLTIWGLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O4/c1-4-26(5-2)20(11-19(24)28)27-17(12(3)8-18(27)22(30)31)10-15-14-9-13(23)6-7-16(14)25-21(15)29/h6-10,20H,4-5,11H2,1-3H3,(H2,24,28)(H,25,29)(H,30,31).
What are the key properties of 1-[3-amino-1-(diethylamino)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methylpyrrole-2-carboxylic acid?
1-[3-amino-1-(diethylamino)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methylpyrrole-2-carboxylic acid has a molecular weight of 489.37 g/mol, XLogP of 3.47, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-1-(diethylamino)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 67280933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).