3-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]-4-phenyliminopyrrolidine-2,5-dione

C26H29N5O2 — CID 123779644

IUPAC3-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]-4-phenyliminopyrrolidine-2,5-dione
SMILESCN1CCN(CCCn2cc(C3C(=O)NC(=O)/C3=N\c3ccccc3)c3ccccc32)CC1
InChIInChI=1S/C26H29N5O2/c1-29-14-16-30(17-15-29)12-7-13-31-18-21(20-10-5-6-11-22(20)31)23-24(26(33)28-25(23)32)27-19-8-3-2-4-9-19/h2-6,8-11,18,23H,7,12-17H2,1H3,(H,28,32,33)/b27-24-
InChIKeyHLWXDFKKLWANMR-PNHLSOANSA-N
MW443.55 g/mol
LogP2.79
Rot. Bonds6

About 3-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]-4-phenyliminopyrrolidine-2,5-dione

3-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]-4-phenyliminopyrrolidine-2,5-dione (PubChem CID 123779644) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 3-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]-4-phenyliminopyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]-4-phenyliminopyrrolidine-2,5-dione
PubChem CID123779644
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name3-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]-4-phenyliminopyrrolidine-2,5-dione
SMILESCN1CCN(CCCn2cc(C3C(=O)NC(=O)/C3=N\c3ccccc3)c3ccccc32)CC1
InChIInChI=1S/C26H29N5O2/c1-29-14-16-30(17-15-29)12-7-13-31-18-21(20-10-5-6-11-22(20)31)23-24(26(33)28-25(23)32)27-19-8-3-2-4-9-19/h2-6,8-11,18,23H,7,12-17H2,1H3,(H,28,32,33)/b27-24-
InChIKeyHLWXDFKKLWANMR-PNHLSOANSA-N
XLogP2.79
TPSA69.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(3-chlorophenyl)imino-4-[1-(4-imidazol-1-ylbutyl)indol-3-yl]pyrrolidine-2,5-dione
CID 123903006
3-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione;hydrochloride
CID 53244538
[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 11559687
2-[1-(3-pyrrolidin-1-ylpropyl)indol-3-yl]acetic acid
CID 61493986
1-[3-(4-methylpiperazin-1-yl)propyl]indole
CID 3018029
1-[(4-methylpiperazin-1-yl)methyl]indole-3-carbaldehyde
CID 82164234
1-(2-methoxyethyl)-3-[3-(4-methylpiperazin-1-yl)propyl]indole
CID 170864406
1-carbazol-9-yl-5-(4-methylpiperazin-1-yl)pentan-1-one;hydrochloride
CID 122483255
3-[2-[3-(1-methylpiperidin-4-yl)indol-1-yl]ethyl]imidazolidine-2,4-dione;hydrochloride
CID 22079523
2-[3-[2-(4-methylpiperazin-1-yl)acetyl]indol-1-yl]acetic acid
CID 170861226
ethyl 3-[3-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanoate
CID 146160796
1-[(4-fluorophenyl)methyl]-3-[3-(4-methylpiperazin-1-yl)propyl]indole
CID 170864377

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]-4-phenyliminopyrrolidine-2,5-dione?
The IUPAC name of 3-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]-4-phenyliminopyrrolidine-2,5-dione (CID 123779644) is 3-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]-4-phenyliminopyrrolidine-2,5-dione.
What is the SMILES notation for 3-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]-4-phenyliminopyrrolidine-2,5-dione?
The canonical SMILES for 3-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]-4-phenyliminopyrrolidine-2,5-dione is CN1CCN(CCCn2cc(C3C(=O)NC(=O)/C3=N\c3ccccc3)c3ccccc32)CC1.
What is the InChIKey of 3-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]-4-phenyliminopyrrolidine-2,5-dione?
The InChIKey is HLWXDFKKLWANMR-PNHLSOANSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-29-14-16-30(17-15-29)12-7-13-31-18-21(20-10-5-6-11-22(20)31)23-24(26(33)28-25(23)32)27-19-8-3-2-4-9-19/h2-6,8-11,18,23H,7,12-17H2,1H3,(H,28,32,33)/b27-24-.
What are the key properties of 3-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]-4-phenyliminopyrrolidine-2,5-dione?
3-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]-4-phenyliminopyrrolidine-2,5-dione has a molecular weight of 443.55 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]-4-phenyliminopyrrolidine-2,5-dione is sourced from PubChem (CID 123779644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).