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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Related Compounds

N-Hydroxy-3-methyl-3H-imidazo(4,5-f)quinolin-2-amine
CID 105079
n-(2-(1h-Indol-3-yl)ethyl)-9-isopropyl-2-(5-methylpyridin-3-yl)-9h-purin-6-amine
CID 46216378
9-(2-(2-Nitro-1-imidazolyl)ethylamino)acridine
CID 132458
3-(((2R)-1-Methyl-2-pyrrolidinyl)methyl)-N-(3-nitro-2-pyridinyl)-1H-indol-5-amine
CID 5487088
2-(1-Imidazol-1-yl-ethyl)-9H-carbazole
CID 18976091
(1-Benzyl-1H-indol-5-yl)-quinazolin-4-yl-amine
CID 44279279
9-(2-(1H-indol-4-yl)vinyl)-N-(4-(dimethylphosphoryl)phenyl)-9H-purin-6-amine
CID 44561736
3-[3-(4-Pyrimidin-2-yl-piperazin-1-yl)-propyl]-5-[1,2,4]triazol-4-yl-1H-indole
CID 9952249
7-(o-Tolylmethyl)pyrrolo[3,2-f]quinazoline-1,3-diamine
CID 44531725
BChE inhibitor 8012-9656
CID 1259483
CP 124439
CID 5492087
3-(2-Dimethylaminoethyl)-5-(3-nitropyrid-2-ylamino)-1H-indole
CID 10381677

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).