(2-amino-2-oxoethyl) 4-acetyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylate

C19H16BrN3O5 — CID 67281468

IUPAC(2-amino-2-oxoethyl) 4-acetyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C=C2C(=O)Nc3ccc(Br)cc32)[nH]c(C(=O)OCC(N)=O)c1C
InChIInChI=1S/C19H16BrN3O5/c1-8-16(9(2)24)14(22-17(8)19(27)28-7-15(21)25)6-12-11-5-10(20)3-4-13(11)23-18(12)26/h3-6,22H,7H2,1-2H3,(H2,21,25)(H,23,26)
InChIKeyONVCKOCPBBNMAV-UHFFFAOYSA-N
MW446.26 g/mol
LogP2.42
Rot. Bonds5

About (2-amino-2-oxoethyl) 4-acetyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylate

(2-amino-2-oxoethyl) 4-acetyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylate (PubChem CID 67281468) has the molecular formula C19H16BrN3O5 and a molecular weight of 446.26 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 4-acetyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 4-acetyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylate
PubChem CID67281468
Molecular FormulaC19H16BrN3O5
Molecular Weight446.26 g/mol
Exact Mass445.03
IUPAC Name(2-amino-2-oxoethyl) 4-acetyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C=C2C(=O)Nc3ccc(Br)cc32)[nH]c(C(=O)OCC(N)=O)c1C
InChIInChI=1S/C19H16BrN3O5/c1-8-16(9(2)24)14(22-17(8)19(27)28-7-15(21)25)6-12-11-5-10(20)3-4-13(11)23-18(12)26/h3-6,22H,7H2,1-2H3,(H2,21,25)(H,23,26)
InChIKeyONVCKOCPBBNMAV-UHFFFAOYSA-N
XLogP2.42
TPSA131.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.26
LogP ≤ 52.42
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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Related Compounds

4-acetyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2-carboxamide
CID 67281628
2-O-ethyl 4-O-methyl 5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 57073384
5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylic acid
CID 68791663
5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 67282170
3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-4-methylsulfonyl-1H-pyrrol-3-yl]propanoic acid
CID 11465170
(3Z)-5-bromo-3-[(3-methyl-1H-indol-2-yl)methylidene]-1H-indol-2-one
CID 22500294
(3Z)-5-bromo-3-[(4-methylphenyl)methylidene]-1H-indol-2-one
CID 6923929
5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-di(propan-2-yl)-1H-pyrrole-3-carboxylic acid
CID 68791775
(3E)-5-bromo-3-[(4-ethylphenyl)methylidene]-1H-indol-2-one
CID 756584
5-bromo-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 1228781
ethyl 3,5-dimethyl-4-[(E)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate
CID 15984069
ethyl 5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 57131850

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 4-acetyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of (2-amino-2-oxoethyl) 4-acetyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylate (CID 67281468) is (2-amino-2-oxoethyl) 4-acetyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for (2-amino-2-oxoethyl) 4-acetyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for (2-amino-2-oxoethyl) 4-acetyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylate is CC(=O)c1c(C=C2C(=O)Nc3ccc(Br)cc32)[nH]c(C(=O)OCC(N)=O)c1C.
What is the InChIKey of (2-amino-2-oxoethyl) 4-acetyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is ONVCKOCPBBNMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O5/c1-8-16(9(2)24)14(22-17(8)19(27)28-7-15(21)25)6-12-11-5-10(20)3-4-13(11)23-18(12)26/h3-6,22H,7H2,1-2H3,(H2,21,25)(H,23,26).
What are the key properties of (2-amino-2-oxoethyl) 4-acetyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylate?
(2-amino-2-oxoethyl) 4-acetyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 446.26 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 4-acetyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 67281468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).