2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidine-4-carbonitrile

C21H21N7 — CID 140707355

IUPAC2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidine-4-carbonitrile
SMILES[C-]#[N+]c1ccc2[nH]cc(CCCN3CCN(c4nccc(C#N)n4)CC3)c2c1
InChIInChI=1S/C21H21N7/c1-23-17-4-5-20-19(13-17)16(15-25-20)3-2-8-27-9-11-28(12-10-27)21-24-7-6-18(14-22)26-21/h4-7,13,15,25H,2-3,8-12H2
InChIKeyFAJDLTDBWFZXMU-UHFFFAOYSA-N
MW371.45 g/mol
LogP3.14
Rot. Bonds5

About 2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidine-4-carbonitrile

2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidine-4-carbonitrile (PubChem CID 140707355) has the molecular formula C21H21N7 and a molecular weight of 371.45 g/mol. Its IUPAC name is 2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidine-4-carbonitrile
PubChem CID140707355
Molecular FormulaC21H21N7
Molecular Weight371.45 g/mol
Exact Mass371.19
IUPAC Name2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidine-4-carbonitrile
SMILES[C-]#[N+]c1ccc2[nH]cc(CCCN3CCN(c4nccc(C#N)n4)CC3)c2c1
InChIInChI=1S/C21H21N7/c1-23-17-4-5-20-19(13-17)16(15-25-20)3-2-8-27-9-11-28(12-10-27)21-24-7-6-18(14-22)26-21/h4-7,13,15,25H,2-3,8-12H2
InChIKeyFAJDLTDBWFZXMU-UHFFFAOYSA-N
XLogP3.14
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidine-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]propyl]-5-isocyano-1H-indole
CID 140707348
2-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidine-4-carboxamide
CID 90646598
2-[4-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]phenyl]sulfanylpyrimidine-4-carbonitrile
CID 118499435
2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide
CID 140880444
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
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
3-[3-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]propyl]-1H-indole-5-carboxamide
CID 90468568
3-[3-[4-[4-[(3-cyano-2-pyridinyl)sulfanyl]phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile
CID 118499056
N-[5-(2,4-difluorophenyl)-2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-3-pyridinyl]formamide
CID 140880447
ethyl 5-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate
CID 123220745
3-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 90468782

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidine-4-carbonitrile?
The IUPAC name of 2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidine-4-carbonitrile (CID 140707355) is 2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidine-4-carbonitrile?
The canonical SMILES for 2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidine-4-carbonitrile is [C-]#[N+]c1ccc2[nH]cc(CCCN3CCN(c4nccc(C#N)n4)CC3)c2c1.
What is the InChIKey of 2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidine-4-carbonitrile?
The InChIKey is FAJDLTDBWFZXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7/c1-23-17-4-5-20-19(13-17)16(15-25-20)3-2-8-27-9-11-28(12-10-27)21-24-7-6-18(14-22)26-21/h4-7,13,15,25H,2-3,8-12H2.
What are the key properties of 2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidine-4-carbonitrile?
2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidine-4-carbonitrile has a molecular weight of 371.45 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidine-4-carbonitrile is sourced from PubChem (CID 140707355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).