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

C26H25N7O6 — CID 22410022

IUPAC2-[3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-4,5-dimethoxyindol-1-yl]propyl]-1-nitroguanidine
SMILESCOc1ccc2c(c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)cn2CCC/N=C(\N)N[N+](=O)[O-])c1OC
InChIInChI=1S/C26H25N7O6/c1-38-19-9-8-18-20(23(19)39-2)16(13-32(18)11-5-10-28-26(27)31-33(36)37)22-21(24(34)30-25(22)35)15-12-29-17-7-4-3-6-14(15)17/h3-4,6-9,12-13,29H,5,10-11H2,1-2H3,(H3,27,28,31)(H,30,34,35)
InChIKeyZPZWBIFMCLHPKD-UHFFFAOYSA-N
MW531.53 g/mol
LogP2.19
Rot. Bonds9

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

2-[3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-4,5-dimethoxyindol-1-yl]propyl]-1-nitroguanidine (PubChem CID 22410022) has the molecular formula C26H25N7O6 and a molecular weight of 531.53 g/mol. Its IUPAC name is 2-[3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-4,5-dimethoxyindol-1-yl]propyl]-1-nitroguanidine.

Molecular Properties

Compound Name2-[3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-4,5-dimethoxyindol-1-yl]propyl]-1-nitroguanidine
PubChem CID22410022
Molecular FormulaC26H25N7O6
Molecular Weight531.53 g/mol
Exact Mass531.19
IUPAC Name2-[3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-4,5-dimethoxyindol-1-yl]propyl]-1-nitroguanidine
SMILESCOc1ccc2c(c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)cn2CCC/N=C(\N)N[N+](=O)[O-])c1OC
InChIInChI=1S/C26H25N7O6/c1-38-19-9-8-18-20(23(19)39-2)16(13-32(18)11-5-10-28-26(27)31-33(36)37)22-21(24(34)30-25(22)35)15-12-29-17-7-4-3-6-14(15)17/h3-4,6-9,12-13,29H,5,10-11H2,1-2H3,(H3,27,28,31)(H,30,34,35)
InChIKeyZPZWBIFMCLHPKD-UHFFFAOYSA-N
XLogP2.19
TPSA178.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.53
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-4,5-dimethoxyindol-1-yl]propyl]-1-nitroguanidine?
The IUPAC name of 2-[3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-4,5-dimethoxyindol-1-yl]propyl]-1-nitroguanidine (CID 22410022) is 2-[3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-4,5-dimethoxyindol-1-yl]propyl]-1-nitroguanidine.
What is the SMILES notation for 2-[3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-4,5-dimethoxyindol-1-yl]propyl]-1-nitroguanidine?
The canonical SMILES for 2-[3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-4,5-dimethoxyindol-1-yl]propyl]-1-nitroguanidine is COc1ccc2c(c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)cn2CCC/N=C(\N)N[N+](=O)[O-])c1OC.
What is the InChIKey of 2-[3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-4,5-dimethoxyindol-1-yl]propyl]-1-nitroguanidine?
The InChIKey is ZPZWBIFMCLHPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O6/c1-38-19-9-8-18-20(23(19)39-2)16(13-32(18)11-5-10-28-26(27)31-33(36)37)22-21(24(34)30-25(22)35)15-12-29-17-7-4-3-6-14(15)17/h3-4,6-9,12-13,29H,5,10-11H2,1-2H3,(H3,27,28,31)(H,30,34,35).
What are the key properties of 2-[3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-4,5-dimethoxyindol-1-yl]propyl]-1-nitroguanidine?
2-[3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-4,5-dimethoxyindol-1-yl]propyl]-1-nitroguanidine has a molecular weight of 531.53 g/mol, XLogP of 2.19, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-4,5-dimethoxyindol-1-yl]propyl]-1-nitroguanidine is sourced from PubChem (CID 22410022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).