3-[[3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-oxo-1,5,6,7-tetrahydroindol-2-yl]methylidene]-5-pyrrolidin-1-ylsulfonyl-1H-indol-2-one

About 3-[[3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-oxo-1,5,6,7-tetrahydroindol-2-yl]methylidene]-5-pyrrolidin-1-ylsulfonyl-1H-indol-2-one

3-[[3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-oxo-1,5,6,7-tetrahydroindol-2-yl]methylidene]-5-pyrrolidin-1-ylsulfonyl-1H-indol-2-one (PubChem CID 68789979) has the molecular formula C29H35N5O5S and a molecular weight of 565.70 g/mol. Its IUPAC name is 3-[[3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-oxo-1,5,6,7-tetrahydroindol-2-yl]methylidene]-5-pyrrolidin-1-ylsulfonyl-1H-indol-2-one.

Molecular Properties

Compound Name	3-[[3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-oxo-1,5,6,7-tetrahydroindol-2-yl]methylidene]-5-pyrrolidin-1-ylsulfonyl-1H-indol-2-one
PubChem CID	68789979
Molecular Formula	C29H35N5O5S
Molecular Weight	565.70 g/mol
Exact Mass	565.24
IUPAC Name	3-[[3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-oxo-1,5,6,7-tetrahydroindol-2-yl]methylidene]-5-pyrrolidin-1-ylsulfonyl-1H-indol-2-one
SMILES	CN1CCN(C(=O)CCc2c(C=C3C(=O)Nc4ccc(S(=O)(=O)N5CCCC5)cc43)[nH]c3c2C(=O)CCC3)CC1
InChI	InChI=1S/C29H35N5O5S/c1-32-13-15-33(16-14-32)27(36)10-8-20-25(30-24-5-4-6-26(35)28(20)24)18-22-21-17-19(7-9-23(21)31-29(22)37)40(38,39)34-11-2-3-12-34/h7,9,17-18,30H,2-6,8,10-16H2,1H3,(H,31,37)
InChIKey	QVFYREQNTLZIJN-UHFFFAOYSA-N
XLogP	2.52
TPSA	122.89 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-oxo-1,5,6,7-tetrahydroindol-2-yl]methylidene]-5-pyrrolidin-1-ylsulfonyl-1H-indol-2-one?

The IUPAC name of 3-[[3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-oxo-1,5,6,7-tetrahydroindol-2-yl]methylidene]-5-pyrrolidin-1-ylsulfonyl-1H-indol-2-one (CID 68789979) is 3-[[3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-oxo-1,5,6,7-tetrahydroindol-2-yl]methylidene]-5-pyrrolidin-1-ylsulfonyl-1H-indol-2-one.

What is the SMILES notation for 3-[[3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-oxo-1,5,6,7-tetrahydroindol-2-yl]methylidene]-5-pyrrolidin-1-ylsulfonyl-1H-indol-2-one?

The canonical SMILES for 3-[[3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-oxo-1,5,6,7-tetrahydroindol-2-yl]methylidene]-5-pyrrolidin-1-ylsulfonyl-1H-indol-2-one is CN1CCN(C(=O)CCc2c(C=C3C(=O)Nc4ccc(S(=O)(=O)N5CCCC5)cc43)[nH]c3c2C(=O)CCC3)CC1.

What is the InChIKey of 3-[[3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-oxo-1,5,6,7-tetrahydroindol-2-yl]methylidene]-5-pyrrolidin-1-ylsulfonyl-1H-indol-2-one?

The InChIKey is QVFYREQNTLZIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O5S/c1-32-13-15-33(16-14-32)27(36)10-8-20-25(30-24-5-4-6-26(35)28(20)24)18-22-21-17-19(7-9-23(21)31-29(22)37)40(38,39)34-11-2-3-12-34/h7,9,17-18,30H,2-6,8,10-16H2,1H3,(H,31,37).

What are the key properties of 3-[[3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-oxo-1,5,6,7-tetrahydroindol-2-yl]methylidene]-5-pyrrolidin-1-ylsulfonyl-1H-indol-2-one?

3-[[3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-oxo-1,5,6,7-tetrahydroindol-2-yl]methylidene]-5-pyrrolidin-1-ylsulfonyl-1H-indol-2-one has a molecular weight of 565.70 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-oxo-1,5,6,7-tetrahydroindol-2-yl]methylidene]-5-pyrrolidin-1-ylsulfonyl-1H-indol-2-one is sourced from PubChem (CID 68789979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).