2-[3-[5-amino-3-[4-(5-amino-1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine

C24H23N9O4 — CID 22409873

IUPAC2-[3-[5-amino-3-[4-(5-amino-1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine
SMILESN/C(=N\CCCn1cc(C2=C(c3c[nH]c4ccc(N)cc34)C(=O)NC2=O)c2cc(N)ccc21)N[N+](=O)[O-]
InChIInChI=1S/C24H23N9O4/c25-12-2-4-18-14(8-12)16(10-29-18)20-21(23(35)30-22(20)34)17-11-32(19-5-3-13(26)9-15(17)19)7-1-6-28-24(27)31-33(36)37/h2-5,8-11,29H,1,6-7,25-26H2,(H3,27,28,31)(H,30,34,35)
InChIKeyGYBGQJNWPFAMEY-UHFFFAOYSA-N
MW501.51 g/mol
LogP1.34
Rot. Bonds7

About 2-[3-[5-amino-3-[4-(5-amino-1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine

2-[3-[5-amino-3-[4-(5-amino-1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine (PubChem CID 22409873) has the molecular formula C24H23N9O4 and a molecular weight of 501.51 g/mol. Its IUPAC name is 2-[3-[5-amino-3-[4-(5-amino-1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine.

Molecular Properties

Compound Name2-[3-[5-amino-3-[4-(5-amino-1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine
PubChem CID22409873
Molecular FormulaC24H23N9O4
Molecular Weight501.51 g/mol
Exact Mass501.19
IUPAC Name2-[3-[5-amino-3-[4-(5-amino-1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine
SMILESN/C(=N\CCCn1cc(C2=C(c3c[nH]c4ccc(N)cc34)C(=O)NC2=O)c2cc(N)ccc21)N[N+](=O)[O-]
InChIInChI=1S/C24H23N9O4/c25-12-2-4-18-14(8-12)16(10-29-18)20-21(23(35)30-22(20)34)17-11-32(19-5-3-13(26)9-15(17)19)7-1-6-28-24(27)31-33(36)37/h2-5,8-11,29H,1,6-7,25-26H2,(H3,27,28,31)(H,30,34,35)
InChIKeyGYBGQJNWPFAMEY-UHFFFAOYSA-N
XLogP1.34
TPSA212.48 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.51
LogP ≤ 51.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-amino-3-[4-(5-amino-1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine?
The IUPAC name of 2-[3-[5-amino-3-[4-(5-amino-1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine (CID 22409873) is 2-[3-[5-amino-3-[4-(5-amino-1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine.
What is the SMILES notation for 2-[3-[5-amino-3-[4-(5-amino-1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine?
The canonical SMILES for 2-[3-[5-amino-3-[4-(5-amino-1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine is N/C(=N\CCCn1cc(C2=C(c3c[nH]c4ccc(N)cc34)C(=O)NC2=O)c2cc(N)ccc21)N[N+](=O)[O-].
What is the InChIKey of 2-[3-[5-amino-3-[4-(5-amino-1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine?
The InChIKey is GYBGQJNWPFAMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N9O4/c25-12-2-4-18-14(8-12)16(10-29-18)20-21(23(35)30-22(20)34)17-11-32(19-5-3-13(26)9-15(17)19)7-1-6-28-24(27)31-33(36)37/h2-5,8-11,29H,1,6-7,25-26H2,(H3,27,28,31)(H,30,34,35).
What are the key properties of 2-[3-[5-amino-3-[4-(5-amino-1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine?
2-[3-[5-amino-3-[4-(5-amino-1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine has a molecular weight of 501.51 g/mol, XLogP of 1.34, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-amino-3-[4-(5-amino-1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine is sourced from PubChem (CID 22409873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).