3-[[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile

C33H37N5OS — CID 166635924

IUPAC3-[[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccsc6)CC5)cc4)CC3)c2c1
InChIInChI=1S/C33H37N5OS/c34-20-26-1-7-32-31(19-26)29(21-35-32)23-37-14-16-38(17-15-37)30-5-3-28(4-6-30)33(39)8-2-25-9-12-36(13-10-25)22-27-11-18-40-24-27/h1,3-7,11,18-19,21,24-25,35H,2,8-10,12-17,22-23H2
InChIKeyBJBCVCPNYGJCHV-UHFFFAOYSA-N
MW551.76 g/mol
LogP6.30
Rot. Bonds9

About 3-[[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile

3-[[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile (PubChem CID 166635924) has the molecular formula C33H37N5OS and a molecular weight of 551.76 g/mol. Its IUPAC name is 3-[[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile
PubChem CID166635924
Molecular FormulaC33H37N5OS
Molecular Weight551.76 g/mol
Exact Mass551.27
IUPAC Name3-[[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccsc6)CC5)cc4)CC3)c2c1
InChIInChI=1S/C33H37N5OS/c34-20-26-1-7-32-31(19-26)29(21-35-32)23-37-14-16-38(17-15-37)30-5-3-28(4-6-30)33(39)8-2-25-9-12-36(13-10-25)22-27-11-18-40-24-27/h1,3-7,11,18-19,21,24-25,35H,2,8-10,12-17,22-23H2
InChIKeyBJBCVCPNYGJCHV-UHFFFAOYSA-N
XLogP6.30
TPSA66.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.76
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile (CID 166635924) is 3-[[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(CN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccsc6)CC5)cc4)CC3)c2c1.
What is the InChIKey of 3-[[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile?
The InChIKey is BJBCVCPNYGJCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5OS/c34-20-26-1-7-32-31(19-26)29(21-35-32)23-37-14-16-38(17-15-37)30-5-3-28(4-6-30)33(39)8-2-25-9-12-36(13-10-25)22-27-11-18-40-24-27/h1,3-7,11,18-19,21,24-25,35H,2,8-10,12-17,22-23H2.
What are the key properties of 3-[[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile?
3-[[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile has a molecular weight of 551.76 g/mol, XLogP of 6.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 166635924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).