4-[4-[4-(1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-2-methyl-1H-benzimidazole

C26H31N5 — CID 44568357

IUPAC4-[4-[4-(1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-2-methyl-1H-benzimidazole
SMILESCc1nc2c(N3CCN(C4CCC(c5c[nH]c6ccccc56)CC4)CC3)cccc2[nH]1
InChIInChI=1S/C26H31N5/c1-18-28-24-7-4-8-25(26(24)29-18)31-15-13-30(14-16-31)20-11-9-19(10-12-20)22-17-27-23-6-3-2-5-21(22)23/h2-8,17,19-20,27H,9-16H2,1H3,(H,28,29)
InChIKeyHGUJUMWPWRLWAO-UHFFFAOYSA-N
MW413.57 g/mol
LogP5.20
Rot. Bonds3

About 4-[4-[4-(1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-2-methyl-1H-benzimidazole

4-[4-[4-(1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-2-methyl-1H-benzimidazole (PubChem CID 44568357) has the molecular formula C26H31N5 and a molecular weight of 413.57 g/mol. Its IUPAC name is 4-[4-[4-(1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-2-methyl-1H-benzimidazole.

Molecular Properties

Compound Name4-[4-[4-(1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-2-methyl-1H-benzimidazole
PubChem CID44568357
Molecular FormulaC26H31N5
Molecular Weight413.57 g/mol
Exact Mass413.26
IUPAC Name4-[4-[4-(1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-2-methyl-1H-benzimidazole
SMILESCc1nc2c(N3CCN(C4CCC(c5c[nH]c6ccccc56)CC4)CC3)cccc2[nH]1
InChIInChI=1S/C26H31N5/c1-18-28-24-7-4-8-25(26(24)29-18)31-15-13-30(14-16-31)20-11-9-19(10-12-20)22-17-27-23-6-3-2-5-21(22)23/h2-8,17,19-20,27H,9-16H2,1H3,(H,28,29)
InChIKeyHGUJUMWPWRLWAO-UHFFFAOYSA-N
XLogP5.20
TPSA50.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.57
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-2-methyl-1H-benzimidazole?
The IUPAC name of 4-[4-[4-(1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-2-methyl-1H-benzimidazole (CID 44568357) is 4-[4-[4-(1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-2-methyl-1H-benzimidazole.
What is the SMILES notation for 4-[4-[4-(1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-2-methyl-1H-benzimidazole?
The canonical SMILES for 4-[4-[4-(1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-2-methyl-1H-benzimidazole is Cc1nc2c(N3CCN(C4CCC(c5c[nH]c6ccccc56)CC4)CC3)cccc2[nH]1.
What is the InChIKey of 4-[4-[4-(1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-2-methyl-1H-benzimidazole?
The InChIKey is HGUJUMWPWRLWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5/c1-18-28-24-7-4-8-25(26(24)29-18)31-15-13-30(14-16-31)20-11-9-19(10-12-20)22-17-27-23-6-3-2-5-21(22)23/h2-8,17,19-20,27H,9-16H2,1H3,(H,28,29).
What are the key properties of 4-[4-[4-(1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-2-methyl-1H-benzimidazole?
4-[4-[4-(1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-2-methyl-1H-benzimidazole has a molecular weight of 413.57 g/mol, XLogP of 5.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-2-methyl-1H-benzimidazole is sourced from PubChem (CID 44568357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).