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

C25H24N6O2 — CID 5327941

IUPAC2-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]guanidine
SMILESCn1cc(C2=C(c3cn(CCCN=C(N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C25H24N6O2/c1-30-13-17(15-7-2-4-9-19(15)30)21-22(24(33)29-23(21)32)18-14-31(12-6-11-28-25(26)27)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12H2,1H3,(H4,26,27,28)(H,29,32,33)
InChIKeyMFBWLCFHQHKTBP-UHFFFAOYSA-N
MW440.51 g/mol
LogP2.36
Rot. Bonds6

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

2-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]guanidine (PubChem CID 5327941) has the molecular formula C25H24N6O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is 2-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]guanidine
PubChem CID5327941
Molecular FormulaC25H24N6O2
Molecular Weight440.51 g/mol
Exact Mass440.20
IUPAC Name2-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]guanidine
SMILESCn1cc(C2=C(c3cn(CCCN=C(N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C25H24N6O2/c1-30-13-17(15-7-2-4-9-19(15)30)21-22(24(33)29-23(21)32)18-14-31(12-6-11-28-25(26)27)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12H2,1H3,(H4,26,27,28)(H,29,32,33)
InChIKeyMFBWLCFHQHKTBP-UHFFFAOYSA-N
XLogP2.36
TPSA120.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]guanidine?
The IUPAC name of 2-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]guanidine (CID 5327941) is 2-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]guanidine.
What is the SMILES notation for 2-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]guanidine?
The canonical SMILES for 2-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]guanidine is Cn1cc(C2=C(c3cn(CCCN=C(N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of 2-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]guanidine?
The InChIKey is MFBWLCFHQHKTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2/c1-30-13-17(15-7-2-4-9-19(15)30)21-22(24(33)29-23(21)32)18-14-31(12-6-11-28-25(26)27)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12H2,1H3,(H4,26,27,28)(H,29,32,33).
What are the key properties of 2-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]guanidine?
2-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]guanidine has a molecular weight of 440.51 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]guanidine is sourced from PubChem (CID 5327941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).