N-[[1-(2-chloropyrimidin-4-yl)indol-3-yl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide

C18H19ClN4O2 — CID 175148151

IUPACN-[[1-(2-chloropyrimidin-4-yl)indol-3-yl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide
SMILESCC(C)(C)ON(C=O)Cc1cn(-c2ccnc(Cl)n2)c2ccccc12
InChIInChI=1S/C18H19ClN4O2/c1-18(2,3)25-22(12-24)10-13-11-23(15-7-5-4-6-14(13)15)16-8-9-20-17(19)21-16/h4-9,11-12H,10H2,1-3H3
InChIKeyIPEOHJODGNMSJF-UHFFFAOYSA-N
MW358.83 g/mol
LogP3.76
Rot. Bonds5

About N-[[1-(2-chloropyrimidin-4-yl)indol-3-yl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide

N-[[1-(2-chloropyrimidin-4-yl)indol-3-yl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide (PubChem CID 175148151) has the molecular formula C18H19ClN4O2 and a molecular weight of 358.83 g/mol. Its IUPAC name is N-[[1-(2-chloropyrimidin-4-yl)indol-3-yl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide.

Molecular Properties

Compound NameN-[[1-(2-chloropyrimidin-4-yl)indol-3-yl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide
PubChem CID175148151
Molecular FormulaC18H19ClN4O2
Molecular Weight358.83 g/mol
Exact Mass358.12
IUPAC NameN-[[1-(2-chloropyrimidin-4-yl)indol-3-yl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide
SMILESCC(C)(C)ON(C=O)Cc1cn(-c2ccnc(Cl)n2)c2ccccc12
InChIInChI=1S/C18H19ClN4O2/c1-18(2,3)25-22(12-24)10-13-11-23(15-7-5-4-6-14(13)15)16-8-9-20-17(19)21-16/h4-9,11-12H,10H2,1-3H3
InChIKeyIPEOHJODGNMSJF-UHFFFAOYSA-N
XLogP3.76
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 N-[[1-(2-chloropyrimidin-4-yl)indol-3-yl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide?
The IUPAC name of N-[[1-(2-chloropyrimidin-4-yl)indol-3-yl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide (CID 175148151) is N-[[1-(2-chloropyrimidin-4-yl)indol-3-yl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide.
What is the SMILES notation for N-[[1-(2-chloropyrimidin-4-yl)indol-3-yl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide?
The canonical SMILES for N-[[1-(2-chloropyrimidin-4-yl)indol-3-yl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide is CC(C)(C)ON(C=O)Cc1cn(-c2ccnc(Cl)n2)c2ccccc12.
What is the InChIKey of N-[[1-(2-chloropyrimidin-4-yl)indol-3-yl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide?
The InChIKey is IPEOHJODGNMSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O2/c1-18(2,3)25-22(12-24)10-13-11-23(15-7-5-4-6-14(13)15)16-8-9-20-17(19)21-16/h4-9,11-12H,10H2,1-3H3.
What are the key properties of N-[[1-(2-chloropyrimidin-4-yl)indol-3-yl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide?
N-[[1-(2-chloropyrimidin-4-yl)indol-3-yl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide has a molecular weight of 358.83 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chloropyrimidin-4-yl)indol-3-yl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide is sourced from PubChem (CID 175148151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).