3-[2-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile

C34H39N5OS — CID 166633950

IUPAC3-[2-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccsc6)CC5)cc4)CC3)c2c1
InChIInChI=1S/C34H39N5OS/c35-22-27-1-7-33-32(21-27)30(23-36-33)11-15-37-16-18-39(19-17-37)31-5-3-29(4-6-31)34(40)8-2-26-9-13-38(14-10-26)24-28-12-20-41-25-28/h1,3-7,12,20-21,23,25-26,36H,2,8-11,13-19,24H2
InChIKeyBNEKKMMAURRZKW-UHFFFAOYSA-N
MW565.79 g/mol
LogP6.34
Rot. Bonds10

About 3-[2-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile

3-[2-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile (PubChem CID 166633950) has the molecular formula C34H39N5OS and a molecular weight of 565.79 g/mol. Its IUPAC name is 3-[2-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[2-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile
PubChem CID166633950
Molecular FormulaC34H39N5OS
Molecular Weight565.79 g/mol
Exact Mass565.29
IUPAC Name3-[2-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccsc6)CC5)cc4)CC3)c2c1
InChIInChI=1S/C34H39N5OS/c35-22-27-1-7-33-32(21-27)30(23-36-33)11-15-37-16-18-39(19-17-37)31-5-3-29(4-6-31)34(40)8-2-26-9-13-38(14-10-26)24-28-12-20-41-25-28/h1,3-7,12,20-21,23,25-26,36H,2,8-11,13-19,24H2
InChIKeyBNEKKMMAURRZKW-UHFFFAOYSA-N
XLogP6.34
TPSA66.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.79
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[2-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile (CID 166633950) is 3-[2-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[2-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[2-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(CCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccsc6)CC5)cc4)CC3)c2c1.
What is the InChIKey of 3-[2-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile?
The InChIKey is BNEKKMMAURRZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5OS/c35-22-27-1-7-33-32(21-27)30(23-36-33)11-15-37-16-18-39(19-17-37)31-5-3-29(4-6-31)34(40)8-2-26-9-13-38(14-10-26)24-28-12-20-41-25-28/h1,3-7,12,20-21,23,25-26,36H,2,8-11,13-19,24H2.
What are the key properties of 3-[2-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile?
3-[2-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile has a molecular weight of 565.79 g/mol, XLogP of 6.34, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 166633950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).