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

C35H41N5OS — CID 166633896

IUPAC3-[3-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccsc6)CC5)cc4)CC3)c2c1
InChIInChI=1S/C35H41N5OS/c36-23-28-3-9-34-33(22-28)31(24-37-34)2-1-14-38-17-19-40(20-18-38)32-7-5-30(6-8-32)35(41)10-4-27-11-15-39(16-12-27)25-29-13-21-42-26-29/h3,5-9,13,21-22,24,26-27,37H,1-2,4,10-12,14-20,25H2
InChIKeyRTULGPVETKENAF-UHFFFAOYSA-N
MW579.81 g/mol
LogP6.73
Rot. Bonds11

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

3-[3-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile (PubChem CID 166633896) has the molecular formula C35H41N5OS and a molecular weight of 579.81 g/mol. Its IUPAC name is 3-[3-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[3-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile
PubChem CID166633896
Molecular FormulaC35H41N5OS
Molecular Weight579.81 g/mol
Exact Mass579.30
IUPAC Name3-[3-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccsc6)CC5)cc4)CC3)c2c1
InChIInChI=1S/C35H41N5OS/c36-23-28-3-9-34-33(22-28)31(24-37-34)2-1-14-38-17-19-40(20-18-38)32-7-5-30(6-8-32)35(41)10-4-27-11-15-39(16-12-27)25-29-13-21-42-26-29/h3,5-9,13,21-22,24,26-27,37H,1-2,4,10-12,14-20,25H2
InChIKeyRTULGPVETKENAF-UHFFFAOYSA-N
XLogP6.73
TPSA66.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.81
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[3-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile (CID 166633896) is 3-[3-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[3-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[3-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(CCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccsc6)CC5)cc4)CC3)c2c1.
What is the InChIKey of 3-[3-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile?
The InChIKey is RTULGPVETKENAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5OS/c36-23-28-3-9-34-33(22-28)31(24-37-34)2-1-14-38-17-19-40(20-18-38)32-7-5-30(6-8-32)35(41)10-4-27-11-15-39(16-12-27)25-29-13-21-42-26-29/h3,5-9,13,21-22,24,26-27,37H,1-2,4,10-12,14-20,25H2.
What are the key properties of 3-[3-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile?
3-[3-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile has a molecular weight of 579.81 g/mol, XLogP of 6.73, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 166633896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).