3-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione;hydrochloride

C29H35ClN4O5 — CID 53244538

IUPAC3-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione;hydrochloride
SMILESCOc1cc(C2=C(c3cn(CCCN4CCN(C)CC4)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC.Cl
InChIInChI=1S/C29H34N4O5.ClH/c1-31-12-14-32(15-13-31)10-7-11-33-18-21(20-8-5-6-9-22(20)33)26-25(28(34)30-29(26)35)19-16-23(36-2)27(38-4)24(17-19)37-3;/h5-6,8-9,16-18H,7,10-15H2,1-4H3,(H,30,34,35);1H
InChIKeyHMEFNPPVQOHIHQ-UHFFFAOYSA-N
MW555.08 g/mol
LogP3.29
Rot. Bonds9

About 3-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione;hydrochloride

3-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione;hydrochloride (PubChem CID 53244538) has the molecular formula C29H35ClN4O5 and a molecular weight of 555.08 g/mol. Its IUPAC name is 3-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione;hydrochloride.

Molecular Properties

Compound Name3-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione;hydrochloride
PubChem CID53244538
Molecular FormulaC29H35ClN4O5
Molecular Weight555.08 g/mol
Exact Mass554.23
IUPAC Name3-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione;hydrochloride
SMILESCOc1cc(C2=C(c3cn(CCCN4CCN(C)CC4)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC.Cl
InChIInChI=1S/C29H34N4O5.ClH/c1-31-12-14-32(15-13-31)10-7-11-33-18-21(20-8-5-6-9-22(20)33)26-25(28(34)30-29(26)35)19-16-23(36-2)27(38-4)24(17-19)37-3;/h5-6,8-9,16-18H,7,10-15H2,1-4H3,(H,30,34,35);1H
InChIKeyHMEFNPPVQOHIHQ-UHFFFAOYSA-N
XLogP3.29
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.08
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-indol-3-yl)-4-[5-methoxy-1-(3-piperidin-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione
CID 15106759
3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]pyrrole-2,5-dione
CID 25028895
3-[1-(methoxymethyl)indol-3-yl]-4-(3,4,5-trimethoxyphenyl)-1,2-dihydropyrrol-5-one
CID 24894887
3,4-bis(1-dodecylindol-3-yl)pyrrole-2,5-dione
CID 139200953
2-[2-[3-[2,5-dioxo-4-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]indol-1-yl]ethyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 67985849
3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride
CID 18780242
3-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]-4-[4-(3-piperidin-1-ylpropoxy)phenyl]pyrrole-2,5-dione
CID 177378618
3-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]-4-[4-(4-piperidin-1-ylbutoxy)phenyl]pyrrole-2,5-dione
CID 177378621
2-[3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetaldehyde
CID 11726026
3-(1-methylindol-3-yl)-4-[1-(3-sulfanylpropyl)indol-3-yl]pyrrole-2,5-dione
CID 18780279
3-[1-[3-(methylamino)propyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride
CID 18780255
3-[1-(4-aminobutyl)indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 5327933

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione;hydrochloride?
The IUPAC name of 3-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione;hydrochloride (CID 53244538) is 3-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione;hydrochloride.
What is the SMILES notation for 3-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione;hydrochloride?
The canonical SMILES for 3-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione;hydrochloride is COc1cc(C2=C(c3cn(CCCN4CCN(C)CC4)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC.Cl.
What is the InChIKey of 3-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione;hydrochloride?
The InChIKey is HMEFNPPVQOHIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O5.ClH/c1-31-12-14-32(15-13-31)10-7-11-33-18-21(20-8-5-6-9-22(20)33)26-25(28(34)30-29(26)35)19-16-23(36-2)27(38-4)24(17-19)37-3;/h5-6,8-9,16-18H,7,10-15H2,1-4H3,(H,30,34,35);1H.
What are the key properties of 3-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione;hydrochloride?
3-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione;hydrochloride has a molecular weight of 555.08 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione;hydrochloride is sourced from PubChem (CID 53244538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).