2-(2-methyl-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide

C26H28N6O — CID 156868245

IUPAC2-(2-methyl-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
SMILESCc1cc(Nc2ccc(NC(=O)Cc3c(C)[nH]c4ccccc34)cc2)nc(N2CCCC2)n1
InChIInChI=1S/C26H28N6O/c1-17-15-24(31-26(27-17)32-13-5-6-14-32)29-19-9-11-20(12-10-19)30-25(33)16-22-18(2)28-23-8-4-3-7-21(22)23/h3-4,7-12,15,28H,5-6,13-14,16H2,1-2H3,(H,30,33)(H,27,29,31)
InChIKeyQBESWCFHDWDDQB-UHFFFAOYSA-N
MW440.55 g/mol
LogP5.10
Rot. Bonds6

About 2-(2-methyl-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide

2-(2-methyl-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide (PubChem CID 156868245) has the molecular formula C26H28N6O and a molecular weight of 440.55 g/mol. Its IUPAC name is 2-(2-methyl-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide.

Molecular Properties

Compound Name2-(2-methyl-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
PubChem CID156868245
Molecular FormulaC26H28N6O
Molecular Weight440.55 g/mol
Exact Mass440.23
IUPAC Name2-(2-methyl-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
SMILESCc1cc(Nc2ccc(NC(=O)Cc3c(C)[nH]c4ccccc34)cc2)nc(N2CCCC2)n1
InChIInChI=1S/C26H28N6O/c1-17-15-24(31-26(27-17)32-13-5-6-14-32)29-19-9-11-20(12-10-19)30-25(33)16-22-18(2)28-23-8-4-3-7-21(22)23/h3-4,7-12,15,28H,5-6,13-14,16H2,1-2H3,(H,30,33)(H,27,29,31)
InChIKeyQBESWCFHDWDDQB-UHFFFAOYSA-N
XLogP5.10
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide?
The IUPAC name of 2-(2-methyl-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide (CID 156868245) is 2-(2-methyl-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide.
What is the SMILES notation for 2-(2-methyl-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide?
The canonical SMILES for 2-(2-methyl-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide is Cc1cc(Nc2ccc(NC(=O)Cc3c(C)[nH]c4ccccc34)cc2)nc(N2CCCC2)n1.
What is the InChIKey of 2-(2-methyl-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide?
The InChIKey is QBESWCFHDWDDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O/c1-17-15-24(31-26(27-17)32-13-5-6-14-32)29-19-9-11-20(12-10-19)30-25(33)16-22-18(2)28-23-8-4-3-7-21(22)23/h3-4,7-12,15,28H,5-6,13-14,16H2,1-2H3,(H,30,33)(H,27,29,31).
What are the key properties of 2-(2-methyl-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide?
2-(2-methyl-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide has a molecular weight of 440.55 g/mol, XLogP of 5.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1H-indol-3-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide is sourced from PubChem (CID 156868245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).