1-[2-(dimethylamino)ethyl]-N-[4-(1-methylindol-3-yl)-5-nitropyrimidin-2-yl]indol-5-amine

C25H25N7O2 — CID 163288424

IUPAC1-[2-(dimethylamino)ethyl]-N-[4-(1-methylindol-3-yl)-5-nitropyrimidin-2-yl]indol-5-amine
SMILESCN(C)CCn1ccc2cc(Nc3ncc([N+](=O)[O-])c(-c4cn(C)c5ccccc45)n3)ccc21
InChIInChI=1S/C25H25N7O2/c1-29(2)12-13-31-11-10-17-14-18(8-9-21(17)31)27-25-26-15-23(32(33)34)24(28-25)20-16-30(3)22-7-5-4-6-19(20)22/h4-11,14-16H,12-13H2,1-3H3,(H,26,27,28)
InChIKeyXYJMELIYHXIMKE-UHFFFAOYSA-N
MW455.52 g/mol
LogP4.80
Rot. Bonds7

About 1-[2-(dimethylamino)ethyl]-N-[4-(1-methylindol-3-yl)-5-nitropyrimidin-2-yl]indol-5-amine

1-[2-(dimethylamino)ethyl]-N-[4-(1-methylindol-3-yl)-5-nitropyrimidin-2-yl]indol-5-amine (PubChem CID 163288424) has the molecular formula C25H25N7O2 and a molecular weight of 455.52 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-N-[4-(1-methylindol-3-yl)-5-nitropyrimidin-2-yl]indol-5-amine.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-N-[4-(1-methylindol-3-yl)-5-nitropyrimidin-2-yl]indol-5-amine
PubChem CID163288424
Molecular FormulaC25H25N7O2
Molecular Weight455.52 g/mol
Exact Mass455.21
IUPAC Name1-[2-(dimethylamino)ethyl]-N-[4-(1-methylindol-3-yl)-5-nitropyrimidin-2-yl]indol-5-amine
SMILESCN(C)CCn1ccc2cc(Nc3ncc([N+](=O)[O-])c(-c4cn(C)c5ccccc45)n3)ccc21
InChIInChI=1S/C25H25N7O2/c1-29(2)12-13-31-11-10-17-14-18(8-9-21(17)31)27-25-26-15-23(32(33)34)24(28-25)20-16-30(3)22-7-5-4-6-19(20)22/h4-11,14-16H,12-13H2,1-3H3,(H,26,27,28)
InChIKeyXYJMELIYHXIMKE-UHFFFAOYSA-N
XLogP4.80
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-N-[4-(1-methylindol-3-yl)-5-nitropyrimidin-2-yl]indol-5-amine?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-N-[4-(1-methylindol-3-yl)-5-nitropyrimidin-2-yl]indol-5-amine (CID 163288424) is 1-[2-(dimethylamino)ethyl]-N-[4-(1-methylindol-3-yl)-5-nitropyrimidin-2-yl]indol-5-amine.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-N-[4-(1-methylindol-3-yl)-5-nitropyrimidin-2-yl]indol-5-amine?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-N-[4-(1-methylindol-3-yl)-5-nitropyrimidin-2-yl]indol-5-amine is CN(C)CCn1ccc2cc(Nc3ncc([N+](=O)[O-])c(-c4cn(C)c5ccccc45)n3)ccc21.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-N-[4-(1-methylindol-3-yl)-5-nitropyrimidin-2-yl]indol-5-amine?
The InChIKey is XYJMELIYHXIMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O2/c1-29(2)12-13-31-11-10-17-14-18(8-9-21(17)31)27-25-26-15-23(32(33)34)24(28-25)20-16-30(3)22-7-5-4-6-19(20)22/h4-11,14-16H,12-13H2,1-3H3,(H,26,27,28).
What are the key properties of 1-[2-(dimethylamino)ethyl]-N-[4-(1-methylindol-3-yl)-5-nitropyrimidin-2-yl]indol-5-amine?
1-[2-(dimethylamino)ethyl]-N-[4-(1-methylindol-3-yl)-5-nitropyrimidin-2-yl]indol-5-amine has a molecular weight of 455.52 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-N-[4-(1-methylindol-3-yl)-5-nitropyrimidin-2-yl]indol-5-amine is sourced from PubChem (CID 163288424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).