3-[2-(1H-indol-3-yl)ethyl]-1-[(3-nitrophenyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione

C24H19N5O4 — CID 46260230

IUPAC3-[2-(1H-indol-3-yl)ethyl]-1-[(3-nitrophenyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESO=c1c2cccnc2n(Cc2cccc([N+](=O)[O-])c2)c(=O)n1CCc1c[nH]c2ccccc12
InChIInChI=1S/C24H19N5O4/c30-23-20-8-4-11-25-22(20)28(15-16-5-3-6-18(13-16)29(32)33)24(31)27(23)12-10-17-14-26-21-9-2-1-7-19(17)21/h1-9,11,13-14,26H,10,12,15H2
InChIKeyOPVLKYFRPXOEQY-UHFFFAOYSA-N
MW441.45 g/mol
LogP3.24
Rot. Bonds6

About 3-[2-(1H-indol-3-yl)ethyl]-1-[(3-nitrophenyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione

3-[2-(1H-indol-3-yl)ethyl]-1-[(3-nitrophenyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 46260230) has the molecular formula C24H19N5O4 and a molecular weight of 441.45 g/mol. Its IUPAC name is 3-[2-(1H-indol-3-yl)ethyl]-1-[(3-nitrophenyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(1H-indol-3-yl)ethyl]-1-[(3-nitrophenyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID46260230
Molecular FormulaC24H19N5O4
Molecular Weight441.45 g/mol
Exact Mass441.14
IUPAC Name3-[2-(1H-indol-3-yl)ethyl]-1-[(3-nitrophenyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESO=c1c2cccnc2n(Cc2cccc([N+](=O)[O-])c2)c(=O)n1CCc1c[nH]c2ccccc12
InChIInChI=1S/C24H19N5O4/c30-23-20-8-4-11-25-22(20)28(15-16-5-3-6-18(13-16)29(32)33)24(31)27(23)12-10-17-14-26-21-9-2-1-7-19(17)21/h1-9,11,13-14,26H,10,12,15H2
InChIKeyOPVLKYFRPXOEQY-UHFFFAOYSA-N
XLogP3.24
TPSA115.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-[2-(1H-indol-3-yl)ethyl]-1-[(3-nitrophenyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[2-(1H-indol-3-yl)ethyl]-1-[(3-nitrophenyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione (CID 46260230) is 3-[2-(1H-indol-3-yl)ethyl]-1-[(3-nitrophenyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-(1H-indol-3-yl)ethyl]-1-[(3-nitrophenyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[2-(1H-indol-3-yl)ethyl]-1-[(3-nitrophenyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione is O=c1c2cccnc2n(Cc2cccc([N+](=O)[O-])c2)c(=O)n1CCc1c[nH]c2ccccc12.
What is the InChIKey of 3-[2-(1H-indol-3-yl)ethyl]-1-[(3-nitrophenyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is OPVLKYFRPXOEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O4/c30-23-20-8-4-11-25-22(20)28(15-16-5-3-6-18(13-16)29(32)33)24(31)27(23)12-10-17-14-26-21-9-2-1-7-19(17)21/h1-9,11,13-14,26H,10,12,15H2.
What are the key properties of 3-[2-(1H-indol-3-yl)ethyl]-1-[(3-nitrophenyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione?
3-[2-(1H-indol-3-yl)ethyl]-1-[(3-nitrophenyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 441.45 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-indol-3-yl)ethyl]-1-[(3-nitrophenyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 46260230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).