4-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-1H-indole-2-carbonitrile

C29H30N4O2 — CID 5190

IUPAC4-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-1H-indole-2-carbonitrile
SMILESN#Cc1cc2c(OCC(O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)cccc2[nH]1
InChIInChI=1S/C29H30N4O2/c30-19-24-18-26-27(31-24)12-7-13-28(26)35-21-25(34)20-32-14-16-33(17-15-32)29(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-13,18,25,29,31,34H,14-17,20-21H2
InChIKeyBYBYHCOEAFHGJL-UHFFFAOYSA-N
MW466.59 g/mol
LogP4.19
Rot. Bonds8

About 4-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-1H-indole-2-carbonitrile

4-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-1H-indole-2-carbonitrile (PubChem CID 5190) has the molecular formula C29H30N4O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 4-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-1H-indole-2-carbonitrile.

Molecular Properties

Compound Name4-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-1H-indole-2-carbonitrile
PubChem CID5190
Molecular FormulaC29H30N4O2
Molecular Weight466.59 g/mol
Exact Mass466.24
IUPAC Name4-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-1H-indole-2-carbonitrile
SMILESN#Cc1cc2c(OCC(O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)cccc2[nH]1
InChIInChI=1S/C29H30N4O2/c30-19-24-18-26-27(31-24)12-7-13-28(26)35-21-25(34)20-32-14-16-33(17-15-32)29(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-13,18,25,29,31,34H,14-17,20-21H2
InChIKeyBYBYHCOEAFHGJL-UHFFFAOYSA-N
XLogP4.19
TPSA75.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-1H-indole-2-carbonitrile?
The IUPAC name of 4-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-1H-indole-2-carbonitrile (CID 5190) is 4-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-1H-indole-2-carbonitrile.
What is the SMILES notation for 4-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-1H-indole-2-carbonitrile?
The canonical SMILES for 4-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-1H-indole-2-carbonitrile is N#Cc1cc2c(OCC(O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)cccc2[nH]1.
What is the InChIKey of 4-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-1H-indole-2-carbonitrile?
The InChIKey is BYBYHCOEAFHGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2/c30-19-24-18-26-27(31-24)12-7-13-28(26)35-21-25(34)20-32-14-16-33(17-15-32)29(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-13,18,25,29,31,34H,14-17,20-21H2.
What are the key properties of 4-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-1H-indole-2-carbonitrile?
4-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-1H-indole-2-carbonitrile has a molecular weight of 466.59 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-1H-indole-2-carbonitrile is sourced from PubChem (CID 5190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).