3-[3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]propyl]-5-isocyano-1H-indole

C22H26N6 — CID 140707348

IUPAC3-[3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]propyl]-5-isocyano-1H-indole
SMILES[C-]#[N+]c1ccc2[nH]cc(CCCN3CCN(c4nc(C)cc(C)n4)CC3)c2c1
InChIInChI=1S/C22H26N6/c1-16-13-17(2)26-22(25-16)28-11-9-27(10-12-28)8-4-5-18-15-24-21-7-6-19(23-3)14-20(18)21/h6-7,13-15,24H,4-5,8-12H2,1-2H3
InChIKeyMJPXLLOGKFJMQJ-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.88
Rot. Bonds5

About 3-[3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]propyl]-5-isocyano-1H-indole

3-[3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]propyl]-5-isocyano-1H-indole (PubChem CID 140707348) has the molecular formula C22H26N6 and a molecular weight of 374.49 g/mol. Its IUPAC name is 3-[3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]propyl]-5-isocyano-1H-indole.

Molecular Properties

Compound Name3-[3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]propyl]-5-isocyano-1H-indole
PubChem CID140707348
Molecular FormulaC22H26N6
Molecular Weight374.49 g/mol
Exact Mass374.22
IUPAC Name3-[3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]propyl]-5-isocyano-1H-indole
SMILES[C-]#[N+]c1ccc2[nH]cc(CCCN3CCN(c4nc(C)cc(C)n4)CC3)c2c1
InChIInChI=1S/C22H26N6/c1-16-13-17(2)26-22(25-16)28-11-9-27(10-12-28)8-4-5-18-15-24-21-7-6-19(23-3)14-20(18)21/h6-7,13-15,24H,4-5,8-12H2,1-2H3
InChIKeyMJPXLLOGKFJMQJ-UHFFFAOYSA-N
XLogP3.88
TPSA52.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidine-4-carbonitrile
CID 140707355
ethyl 2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-oxazole-5-carboxylate;ethyl 2-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-oxazole-5-carboxylate
CID 160859770
5-isocyano-3-[4-[4-[5-(5-methyl-2-pyridinyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole;5-isocyano-3-[4-[4-[5-(6-methyl-2-pyridinyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole;5-isocyano-3-[4-[4-[5-(6-methyl-3-pyridinyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole;5-isocyano-3-[3-[4-[5-(5-methyl-2-pyridinyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-1H-indole;5-isocyano-3-[3-[4-[5-(6-methyl-2-pyridinyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-1H-indole;5-isocyano-3-[3-[4-[5-(6-methyl-3-pyridinyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-1H-indole
CID 160811700
ethyl 5-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate
CID 123220745
2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide
CID 140880444
3-(4-chlorobutyl)-5-isocyano-1H-indole;ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate
CID 159793693
N-[5-(2,4-difluorophenyl)-2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-3-pyridinyl]formamide
CID 140880447
5-tert-butyl-3-(3-piperazin-1-ylpropyl)-1H-indole
CID 82277483
5-fluoro-3-[3-[4-(2-methoxy-5-methylpyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole;dihydrochloride
CID 22372071
2-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidine-4-carboxamide
CID 90646598
3-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]-5-fluoro-1H-indole
CID 177378521
3-[3-[4-[3-(5-bromo-1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-5-methoxy-1H-indole
CID 72735021

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]propyl]-5-isocyano-1H-indole?
The IUPAC name of 3-[3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]propyl]-5-isocyano-1H-indole (CID 140707348) is 3-[3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]propyl]-5-isocyano-1H-indole.
What is the SMILES notation for 3-[3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]propyl]-5-isocyano-1H-indole?
The canonical SMILES for 3-[3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]propyl]-5-isocyano-1H-indole is [C-]#[N+]c1ccc2[nH]cc(CCCN3CCN(c4nc(C)cc(C)n4)CC3)c2c1.
What is the InChIKey of 3-[3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]propyl]-5-isocyano-1H-indole?
The InChIKey is MJPXLLOGKFJMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6/c1-16-13-17(2)26-22(25-16)28-11-9-27(10-12-28)8-4-5-18-15-24-21-7-6-19(23-3)14-20(18)21/h6-7,13-15,24H,4-5,8-12H2,1-2H3.
What are the key properties of 3-[3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]propyl]-5-isocyano-1H-indole?
3-[3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]propyl]-5-isocyano-1H-indole has a molecular weight of 374.49 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]propyl]-5-isocyano-1H-indole is sourced from PubChem (CID 140707348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).