N-[(3Z)-7-bromo-3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]acetamide

About N-[(3Z)-7-bromo-3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]acetamide

N-[(3Z)-7-bromo-3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]acetamide (PubChem CID 25130627) has the molecular formula C26H32BrN5O3 and a molecular weight of 542.48 g/mol. Its IUPAC name is N-[(3Z)-7-bromo-3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]acetamide.

Molecular Properties

Compound Name	N-[(3Z)-7-bromo-3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]acetamide
PubChem CID	25130627
Molecular Formula	C26H32BrN5O3
Molecular Weight	542.48 g/mol
Exact Mass	541.17
IUPAC Name	N-[(3Z)-7-bromo-3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]acetamide
SMILES	CCN(CC)CCN1CCCc2[nH]c(/C=C3\C(=O)Nc4c(Br)cc(NC(C)=O)cc43)c(C)c2C1=O
InChI	InChI=1S/C26H32BrN5O3/c1-5-31(6-2)10-11-32-9-7-8-21-23(26(32)35)15(3)22(29-21)14-19-18-12-17(28-16(4)33)13-20(27)24(18)30-25(19)34/h12-14,29H,5-11H2,1-4H3,(H,28,33)(H,30,34)/b19-14-
InChIKey	FPMZLNLWBIMFII-RGEXLXHISA-N
XLogP	4.27
TPSA	97.54 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.48
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-7-bromo-3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]acetamide?

The IUPAC name of N-[(3Z)-7-bromo-3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]acetamide (CID 25130627) is N-[(3Z)-7-bromo-3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]acetamide.

What is the SMILES notation for N-[(3Z)-7-bromo-3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]acetamide?

The canonical SMILES for N-[(3Z)-7-bromo-3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]acetamide is CCN(CC)CCN1CCCc2[nH]c(/C=C3\C(=O)Nc4c(Br)cc(NC(C)=O)cc43)c(C)c2C1=O.

What is the InChIKey of N-[(3Z)-7-bromo-3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]acetamide?

The InChIKey is FPMZLNLWBIMFII-RGEXLXHISA-N. The full InChI is InChI=1S/C26H32BrN5O3/c1-5-31(6-2)10-11-32-9-7-8-21-23(26(32)35)15(3)22(29-21)14-19-18-12-17(28-16(4)33)13-20(27)24(18)30-25(19)34/h12-14,29H,5-11H2,1-4H3,(H,28,33)(H,30,34)/b19-14-.

What are the key properties of N-[(3Z)-7-bromo-3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]acetamide?

N-[(3Z)-7-bromo-3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]acetamide has a molecular weight of 542.48 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3Z)-7-bromo-3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]acetamide is sourced from PubChem (CID 25130627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).