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

C24H27BrN4O5 — CID 67280806

IUPAC4-acetyl-1-[3-amino-1-(diethylamino)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid
SMILESCCN(CC)C(CC(N)=O)n1c(C=C2C(=O)Nc3ccc(Br)cc32)c(C(C)=O)c(C)c1C(=O)O
InChIInChI=1S/C24H27BrN4O5/c1-5-28(6-2)20(11-19(26)31)29-18(21(13(4)30)12(3)22(29)24(33)34)10-16-15-9-14(25)7-8-17(15)27-23(16)32/h7-10,20H,5-6,11H2,1-4H3,(H2,26,31)(H,27,32)(H,33,34)
InChIKeyRTMHNZCLEWNVRR-UHFFFAOYSA-N
MW531.41 g/mol
LogP3.67
Rot. Bonds9

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

4-acetyl-1-[3-amino-1-(diethylamino)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid (PubChem CID 67280806) has the molecular formula C24H27BrN4O5 and a molecular weight of 531.41 g/mol. Its IUPAC name is 4-acetyl-1-[3-amino-1-(diethylamino)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-1-[3-amino-1-(diethylamino)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid
PubChem CID67280806
Molecular FormulaC24H27BrN4O5
Molecular Weight531.41 g/mol
Exact Mass530.12
IUPAC Name4-acetyl-1-[3-amino-1-(diethylamino)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid
SMILESCCN(CC)C(CC(N)=O)n1c(C=C2C(=O)Nc3ccc(Br)cc32)c(C(C)=O)c(C)c1C(=O)O
InChIInChI=1S/C24H27BrN4O5/c1-5-28(6-2)20(11-19(26)31)29-18(21(13(4)30)12(3)22(29)24(33)34)10-16-15-9-14(25)7-8-17(15)27-23(16)32/h7-10,20H,5-6,11H2,1-4H3,(H2,26,31)(H,27,32)(H,33,34)
InChIKeyRTMHNZCLEWNVRR-UHFFFAOYSA-N
XLogP3.67
TPSA134.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.41
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 4-acetyl-1-[3-amino-1-(diethylamino)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-acetyl-1-[3-amino-1-(diethylamino)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid (CID 67280806) is 4-acetyl-1-[3-amino-1-(diethylamino)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-acetyl-1-[3-amino-1-(diethylamino)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-acetyl-1-[3-amino-1-(diethylamino)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid is CCN(CC)C(CC(N)=O)n1c(C=C2C(=O)Nc3ccc(Br)cc32)c(C(C)=O)c(C)c1C(=O)O.
What is the InChIKey of 4-acetyl-1-[3-amino-1-(diethylamino)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid?
The InChIKey is RTMHNZCLEWNVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN4O5/c1-5-28(6-2)20(11-19(26)31)29-18(21(13(4)30)12(3)22(29)24(33)34)10-16-15-9-14(25)7-8-17(15)27-23(16)32/h7-10,20H,5-6,11H2,1-4H3,(H2,26,31)(H,27,32)(H,33,34).
What are the key properties of 4-acetyl-1-[3-amino-1-(diethylamino)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid?
4-acetyl-1-[3-amino-1-(diethylamino)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid has a molecular weight of 531.41 g/mol, XLogP of 3.67, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-[3-amino-1-(diethylamino)-3-oxopropyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 67280806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).