trimethyl-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]azanium

C27H29N4O2+ — CID 5327936

IUPACtrimethyl-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]azanium
SMILESCn1cc(C2=C(c3cn(CCC[N+](C)(C)C)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C27H28N4O2/c1-29-16-20(18-10-5-7-12-22(18)29)24-25(27(33)28-26(24)32)21-17-30(14-9-15-31(2,3)4)23-13-8-6-11-19(21)23/h5-8,10-13,16-17H,9,14-15H2,1-4H3/p+1
InChIKeyAOJGRFPNHCPECH-UHFFFAOYSA-O
MW441.56 g/mol
LogP3.80
Rot. Bonds6

About trimethyl-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]azanium

trimethyl-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]azanium (PubChem CID 5327936) has the molecular formula C27H29N4O2+ and a molecular weight of 441.56 g/mol. Its IUPAC name is trimethyl-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]azanium.

Molecular Properties

Compound Nametrimethyl-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]azanium
PubChem CID5327936
Molecular FormulaC27H29N4O2+
Molecular Weight441.56 g/mol
Exact Mass441.23
IUPAC Nametrimethyl-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]azanium
SMILESCn1cc(C2=C(c3cn(CCC[N+](C)(C)C)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C27H28N4O2/c1-29-16-20(18-10-5-7-12-22(18)29)24-25(27(33)28-26(24)32)21-17-30(14-9-15-31(2,3)4)23-13-8-6-11-19(21)23/h5-8,10-13,16-17H,9,14-15H2,1-4H3/p+1
InChIKeyAOJGRFPNHCPECH-UHFFFAOYSA-O
XLogP3.80
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]azanium?
The IUPAC name of trimethyl-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]azanium (CID 5327936) is trimethyl-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]azanium.
What is the SMILES notation for trimethyl-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]azanium?
The canonical SMILES for trimethyl-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]azanium is Cn1cc(C2=C(c3cn(CCC[N+](C)(C)C)c4ccccc34)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of trimethyl-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]azanium?
The InChIKey is AOJGRFPNHCPECH-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H28N4O2/c1-29-16-20(18-10-5-7-12-22(18)29)24-25(27(33)28-26(24)32)21-17-30(14-9-15-31(2,3)4)23-13-8-6-11-19(21)23/h5-8,10-13,16-17H,9,14-15H2,1-4H3/p+1.
What are the key properties of trimethyl-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]azanium?
trimethyl-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]azanium has a molecular weight of 441.56 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]azanium is sourced from PubChem (CID 5327936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).