5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide

C21H24BrN5O3 — CID 122183727

IUPAC5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ncc(Br)cc32)c(C)c1C(=O)NCCN1CCOCC1
InChIInChI=1S/C21H24BrN5O3/c1-12-17(10-16-15-9-14(22)11-24-19(15)26-20(16)28)25-13(2)18(12)21(29)23-3-4-27-5-7-30-8-6-27/h9-11,25H,3-8H2,1-2H3,(H,23,29)(H,24,26,28)/b16-10-
InChIKeyJNIKVESTMBGTCF-YBEGLDIGSA-N
MW474.36 g/mol
LogP2.34
Rot. Bonds5

About 5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide

5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide (PubChem CID 122183727) has the molecular formula C21H24BrN5O3 and a molecular weight of 474.36 g/mol. Its IUPAC name is 5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide
PubChem CID122183727
Molecular FormulaC21H24BrN5O3
Molecular Weight474.36 g/mol
Exact Mass473.11
IUPAC Name5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ncc(Br)cc32)c(C)c1C(=O)NCCN1CCOCC1
InChIInChI=1S/C21H24BrN5O3/c1-12-17(10-16-15-9-14(22)11-24-19(15)26-20(16)28)25-13(2)18(12)21(29)23-3-4-27-5-7-30-8-6-27/h9-11,25H,3-8H2,1-2H3,(H,23,29)(H,24,26,28)/b16-10-
InChIKeyJNIKVESTMBGTCF-YBEGLDIGSA-N
XLogP2.34
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.36
LogP ≤ 52.34
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 5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide (CID 122183727) is 5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide is Cc1[nH]c(/C=C2\C(=O)Nc3ncc(Br)cc32)c(C)c1C(=O)NCCN1CCOCC1.
What is the InChIKey of 5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide?
The InChIKey is JNIKVESTMBGTCF-YBEGLDIGSA-N. The full InChI is InChI=1S/C21H24BrN5O3/c1-12-17(10-16-15-9-14(22)11-24-19(15)26-20(16)28)25-13(2)18(12)21(29)23-3-4-27-5-7-30-8-6-27/h9-11,25H,3-8H2,1-2H3,(H,23,29)(H,24,26,28)/b16-10-.
What are the key properties of 5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide?
5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide has a molecular weight of 474.36 g/mol, XLogP of 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 122183727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).