5-isocyano-2-[(4-phenylpiperazin-1-yl)methyl]-1H-indole

C20H20N4 — CID 87765518

IUPAC5-isocyano-2-[(4-phenylpiperazin-1-yl)methyl]-1H-indole
SMILES[C-]#[N+]c1ccc2[nH]c(CN3CCN(c4ccccc4)CC3)cc2c1
InChIInChI=1S/C20H20N4/c1-21-17-7-8-20-16(13-17)14-18(22-20)15-23-9-11-24(12-10-23)19-5-3-2-4-6-19/h2-8,13-14,22H,9-12,15H2
InChIKeyPXFGBRPJQUKISJ-UHFFFAOYSA-N
MW316.41 g/mol
LogP4.04
Rot. Bonds3

About 5-isocyano-2-[(4-phenylpiperazin-1-yl)methyl]-1H-indole

5-isocyano-2-[(4-phenylpiperazin-1-yl)methyl]-1H-indole (PubChem CID 87765518) has the molecular formula C20H20N4 and a molecular weight of 316.41 g/mol. Its IUPAC name is 5-isocyano-2-[(4-phenylpiperazin-1-yl)methyl]-1H-indole.

Molecular Properties

Compound Name5-isocyano-2-[(4-phenylpiperazin-1-yl)methyl]-1H-indole
PubChem CID87765518
Molecular FormulaC20H20N4
Molecular Weight316.41 g/mol
Exact Mass316.17
IUPAC Name5-isocyano-2-[(4-phenylpiperazin-1-yl)methyl]-1H-indole
SMILES[C-]#[N+]c1ccc2[nH]c(CN3CCN(c4ccccc4)CC3)cc2c1
InChIInChI=1S/C20H20N4/c1-21-17-7-8-20-16(13-17)14-18(22-20)15-23-9-11-24(12-10-23)19-5-3-2-4-6-19/h2-8,13-14,22H,9-12,15H2
InChIKeyPXFGBRPJQUKISJ-UHFFFAOYSA-N
XLogP4.04
TPSA26.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 6854
CID 6854
CID 5281035
CID 5281035
CID 107838
CID 107838
CID 11609586
CID 11609586
CID 53389
CID 53389
CID 22530
CID 22530
CID 4350931
CID 4350931
CID 13698
CID 13698
CID 8588
CID 8588
CID 121896
CID 121896
CID 160510
CID 160510
CID 2954
CID 2954

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-2-[(4-phenylpiperazin-1-yl)methyl]-1H-indole?
The IUPAC name of 5-isocyano-2-[(4-phenylpiperazin-1-yl)methyl]-1H-indole (CID 87765518) is 5-isocyano-2-[(4-phenylpiperazin-1-yl)methyl]-1H-indole.
What is the SMILES notation for 5-isocyano-2-[(4-phenylpiperazin-1-yl)methyl]-1H-indole?
The canonical SMILES for 5-isocyano-2-[(4-phenylpiperazin-1-yl)methyl]-1H-indole is [C-]#[N+]c1ccc2[nH]c(CN3CCN(c4ccccc4)CC3)cc2c1.
What is the InChIKey of 5-isocyano-2-[(4-phenylpiperazin-1-yl)methyl]-1H-indole?
The InChIKey is PXFGBRPJQUKISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4/c1-21-17-7-8-20-16(13-17)14-18(22-20)15-23-9-11-24(12-10-23)19-5-3-2-4-6-19/h2-8,13-14,22H,9-12,15H2.
What are the key properties of 5-isocyano-2-[(4-phenylpiperazin-1-yl)methyl]-1H-indole?
5-isocyano-2-[(4-phenylpiperazin-1-yl)methyl]-1H-indole has a molecular weight of 316.41 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-2-[(4-phenylpiperazin-1-yl)methyl]-1H-indole is sourced from PubChem (CID 87765518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).