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

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

2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[2-(dipropylamino)ethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one (PubChem CID 70905800) has the molecular formula C26H33BrN4O2 and a molecular weight of 513.48 g/mol. Its IUPAC name is 2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[2-(dipropylamino)ethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one.

Molecular Properties

Compound Name	2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[2-(dipropylamino)ethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one
PubChem CID	70905800
Molecular Formula	C26H33BrN4O2
Molecular Weight	513.48 g/mol
Exact Mass	512.18
IUPAC Name	2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[2-(dipropylamino)ethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one
SMILES	CCCN(CCC)CCN1CCCc2[nH]c(/C=C3\C(=O)Nc4ccc(Br)cc43)c(C)c2C1=O
InChI	InChI=1S/C26H33BrN4O2/c1-4-10-30(11-5-2)13-14-31-12-6-7-22-24(26(31)33)17(3)23(28-22)16-20-19-15-18(27)8-9-21(19)29-25(20)32/h8-9,15-16,28H,4-7,10-14H2,1-3H3,(H,29,32)/b20-16-
InChIKey	MFFLPJRUBXPKQC-SILNSSARSA-N
XLogP	5.09
TPSA	68.44 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	8
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.48
LogP ≤ 5	5.09
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-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[2-(dipropylamino)ethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one?

The IUPAC name of 2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[2-(dipropylamino)ethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one (CID 70905800) is 2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[2-(dipropylamino)ethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one.

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

The canonical SMILES for 2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[2-(dipropylamino)ethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one is CCCN(CCC)CCN1CCCc2[nH]c(/C=C3\C(=O)Nc4ccc(Br)cc43)c(C)c2C1=O.

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

The InChIKey is MFFLPJRUBXPKQC-SILNSSARSA-N. The full InChI is InChI=1S/C26H33BrN4O2/c1-4-10-30(11-5-2)13-14-31-12-6-7-22-24(26(31)33)17(3)23(28-22)16-20-19-15-18(27)8-9-21(19)29-25(20)32/h8-9,15-16,28H,4-7,10-14H2,1-3H3,(H,29,32)/b20-16-.

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

2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[2-(dipropylamino)ethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one has a molecular weight of 513.48 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[2-(dipropylamino)ethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one is sourced from PubChem (CID 70905800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).