(3Z)-3-[[3,5-dimethyl-4-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

C23H30N4O — CID 5329100

IUPAC(3Z)-3-[[3,5-dimethyl-4-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1CCCN1CCN(C)CC1
InChIInChI=1S/C23H30N4O/c1-16-18(8-6-10-27-13-11-26(3)12-14-27)17(2)24-22(16)15-20-19-7-4-5-9-21(19)25-23(20)28/h4-5,7,9,15,24H,6,8,10-14H2,1-3H3,(H,25,28)/b20-15-
InChIKeyLPLGZUZPKACGSS-HKWRFOASSA-N
MW378.52 g/mol
LogP3.30
Rot. Bonds5

About (3Z)-3-[[3,5-dimethyl-4-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

(3Z)-3-[[3,5-dimethyl-4-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (PubChem CID 5329100) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is (3Z)-3-[[3,5-dimethyl-4-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[[3,5-dimethyl-4-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
PubChem CID5329100
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name(3Z)-3-[[3,5-dimethyl-4-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1CCCN1CCN(C)CC1
InChIInChI=1S/C23H30N4O/c1-16-18(8-6-10-27-13-11-26(3)12-14-27)17(2)24-22(16)15-20-19-7-4-5-9-21(19)25-23(20)28/h4-5,7,9,15,24H,6,8,10-14H2,1-3H3,(H,25,28)/b20-15-
InChIKeyLPLGZUZPKACGSS-HKWRFOASSA-N
XLogP3.30
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (3Z)-3-[[3,5-dimethyl-4-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-3-[[3,5-dimethyl-4-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (CID 5329100) is (3Z)-3-[[3,5-dimethyl-4-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[[3,5-dimethyl-4-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[[3,5-dimethyl-4-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1CCCN1CCN(C)CC1.
What is the InChIKey of (3Z)-3-[[3,5-dimethyl-4-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
The InChIKey is LPLGZUZPKACGSS-HKWRFOASSA-N. The full InChI is InChI=1S/C23H30N4O/c1-16-18(8-6-10-27-13-11-26(3)12-14-27)17(2)24-22(16)15-20-19-7-4-5-9-21(19)25-23(20)28/h4-5,7,9,15,24H,6,8,10-14H2,1-3H3,(H,25,28)/b20-15-.
What are the key properties of (3Z)-3-[[3,5-dimethyl-4-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
(3Z)-3-[[3,5-dimethyl-4-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 378.52 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[3,5-dimethyl-4-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 5329100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).