2-[(Z)-(5-ethenyl-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one

About 2-[(Z)-(5-ethenyl-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one

2-[(Z)-(5-ethenyl-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one (PubChem CID 89099149) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 2-[(Z)-(5-ethenyl-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one.

Molecular Properties

Compound Name	2-[(Z)-(5-ethenyl-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one
PubChem CID	89099149
Molecular Formula	C27H32N4O2
Molecular Weight	444.58 g/mol
Exact Mass	444.25
IUPAC Name	2-[(Z)-(5-ethenyl-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one
SMILES	C=Cc1ccc2c(c1)/C(=C/c1[nH]c3c(c1C)C(=O)N(CCN1CCCCC1)CCC3)C(=O)N2
InChI	InChI=1S/C27H32N4O2/c1-3-19-9-10-22-20(16-19)21(26(32)29-22)17-24-18(2)25-23(28-24)8-7-13-31(27(25)33)15-14-30-11-5-4-6-12-30/h3,9-10,16-17,28H,1,4-8,11-15H2,2H3,(H,29,32)/b21-17-
InChIKey	NTOWECCMRTVUDD-FXBPSFAMSA-N
XLogP	4.33
TPSA	68.44 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	5
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-(5-ethenyl-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one?

The IUPAC name of 2-[(Z)-(5-ethenyl-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one (CID 89099149) is 2-[(Z)-(5-ethenyl-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one.

What is the SMILES notation for 2-[(Z)-(5-ethenyl-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one?

The canonical SMILES for 2-[(Z)-(5-ethenyl-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one is C=Cc1ccc2c(c1)/C(=C/c1[nH]c3c(c1C)C(=O)N(CCN1CCCCC1)CCC3)C(=O)N2.

What is the InChIKey of 2-[(Z)-(5-ethenyl-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one?

The InChIKey is NTOWECCMRTVUDD-FXBPSFAMSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-3-19-9-10-22-20(16-19)21(26(32)29-22)17-24-18(2)25-23(28-24)8-7-13-31(27(25)33)15-14-30-11-5-4-6-12-30/h3,9-10,16-17,28H,1,4-8,11-15H2,2H3,(H,29,32)/b21-17-.

What are the key properties of 2-[(Z)-(5-ethenyl-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one?

2-[(Z)-(5-ethenyl-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one has a molecular weight of 444.58 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-(5-ethenyl-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one is sourced from PubChem (CID 89099149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).