[2-[2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl] N-[3-oxo-3-[2-(N-phenylanilino)hydrazinyl]propyl]carbamate

C29H28N8O3 — CID 90742374

IUPAC[2-[2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl] N-[3-oxo-3-[2-(N-phenylanilino)hydrazinyl]propyl]carbamate
SMILESCNc1nccc(-c2cc3cc(OC(=O)NCCC(=O)NNN(c4ccccc4)c4ccccc4)ccc3[nH]2)n1
InChIInChI=1S/C29H28N8O3/c1-30-28-31-16-14-25(34-28)26-19-20-18-23(12-13-24(20)33-26)40-29(39)32-17-15-27(38)35-36-37(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-14,16,18-19,33,36H,15,17H2,1H3,(H,32,39)(H,35,38)(H,30,31,34)
InChIKeyVSJMGJYZPJJBDC-UHFFFAOYSA-N
MW536.60 g/mol
LogP4.52
Rot. Bonds10

About [2-[2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl] N-[3-oxo-3-[2-(N-phenylanilino)hydrazinyl]propyl]carbamate

[2-[2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl] N-[3-oxo-3-[2-(N-phenylanilino)hydrazinyl]propyl]carbamate (PubChem CID 90742374) has the molecular formula C29H28N8O3 and a molecular weight of 536.60 g/mol. Its IUPAC name is [2-[2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl] N-[3-oxo-3-[2-(N-phenylanilino)hydrazinyl]propyl]carbamate.

Molecular Properties

Compound Name[2-[2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl] N-[3-oxo-3-[2-(N-phenylanilino)hydrazinyl]propyl]carbamate
PubChem CID90742374
Molecular FormulaC29H28N8O3
Molecular Weight536.60 g/mol
Exact Mass536.23
IUPAC Name[2-[2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl] N-[3-oxo-3-[2-(N-phenylanilino)hydrazinyl]propyl]carbamate
SMILESCNc1nccc(-c2cc3cc(OC(=O)NCCC(=O)NNN(c4ccccc4)c4ccccc4)ccc3[nH]2)n1
InChIInChI=1S/C29H28N8O3/c1-30-28-31-16-14-25(34-28)26-19-20-18-23(12-13-24(20)33-26)40-29(39)32-17-15-27(38)35-36-37(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-14,16,18-19,33,36H,15,17H2,1H3,(H,32,39)(H,35,38)(H,30,31,34)
InChIKeyVSJMGJYZPJJBDC-UHFFFAOYSA-N
XLogP4.52
TPSA136.30 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.60
LogP ≤ 54.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl] N-[3-oxo-3-[2-(N-phenylanilino)hydrazinyl]propyl]carbamate?
The IUPAC name of [2-[2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl] N-[3-oxo-3-[2-(N-phenylanilino)hydrazinyl]propyl]carbamate (CID 90742374) is [2-[2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl] N-[3-oxo-3-[2-(N-phenylanilino)hydrazinyl]propyl]carbamate.
What is the SMILES notation for [2-[2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl] N-[3-oxo-3-[2-(N-phenylanilino)hydrazinyl]propyl]carbamate?
The canonical SMILES for [2-[2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl] N-[3-oxo-3-[2-(N-phenylanilino)hydrazinyl]propyl]carbamate is CNc1nccc(-c2cc3cc(OC(=O)NCCC(=O)NNN(c4ccccc4)c4ccccc4)ccc3[nH]2)n1.
What is the InChIKey of [2-[2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl] N-[3-oxo-3-[2-(N-phenylanilino)hydrazinyl]propyl]carbamate?
The InChIKey is VSJMGJYZPJJBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O3/c1-30-28-31-16-14-25(34-28)26-19-20-18-23(12-13-24(20)33-26)40-29(39)32-17-15-27(38)35-36-37(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-14,16,18-19,33,36H,15,17H2,1H3,(H,32,39)(H,35,38)(H,30,31,34).
What are the key properties of [2-[2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl] N-[3-oxo-3-[2-(N-phenylanilino)hydrazinyl]propyl]carbamate?
[2-[2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl] N-[3-oxo-3-[2-(N-phenylanilino)hydrazinyl]propyl]carbamate has a molecular weight of 536.60 g/mol, XLogP of 4.52, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl] N-[3-oxo-3-[2-(N-phenylanilino)hydrazinyl]propyl]carbamate is sourced from PubChem (CID 90742374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).