4-(3,5-dichlorophenoxy)-3-[(3S)-3-(1H-indol-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile;3-[[(2S)-piperazin-2-yl]methyl]-1H-indole

C39H39Cl2N7O3S — CID 159031209

IUPAC4-(3,5-dichlorophenoxy)-3-[(3S)-3-(1H-indol-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile;3-[[(2S)-piperazin-2-yl]methyl]-1H-indole
SMILESN#Cc1ccc(Oc2cc(Cl)cc(Cl)c2)c(S(=O)(=O)N2CCN[C@@H](Cc3c[nH]c4ccccc34)C2)c1.c1ccc2c(C[C@H]3CNCCN3)c[nH]c2c1
InChIInChI=1S/C26H22Cl2N4O3S.C13H17N3/c27-19-11-20(28)13-22(12-19)35-25-6-5-17(14-29)9-26(25)36(33,34)32-8-7-30-21(16-32)10-18-15-31-24-4-2-1-3-23(18)24;1-2-4-13-12(3-1)10(8-16-13)7-11-9-14-5-6-15-11/h1-6,9,11-13,15,21,30-31H,7-8,10,16H2;1-4,8,11,14-16H,5-7,9H2/t21-;11-/m00/s1
InChIKeyJUXHFZLFSNNDQT-HVQSJCEUSA-N
MW756.76 g/mol
LogP6.62
Rot. Bonds8

About 4-(3,5-dichlorophenoxy)-3-[(3S)-3-(1H-indol-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile;3-[[(2S)-piperazin-2-yl]methyl]-1H-indole

4-(3,5-dichlorophenoxy)-3-[(3S)-3-(1H-indol-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile;3-[[(2S)-piperazin-2-yl]methyl]-1H-indole (PubChem CID 159031209) has the molecular formula C39H39Cl2N7O3S and a molecular weight of 756.76 g/mol. Its IUPAC name is 4-(3,5-dichlorophenoxy)-3-[(3S)-3-(1H-indol-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile;3-[[(2S)-piperazin-2-yl]methyl]-1H-indole.

Molecular Properties

Compound Name4-(3,5-dichlorophenoxy)-3-[(3S)-3-(1H-indol-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile;3-[[(2S)-piperazin-2-yl]methyl]-1H-indole
PubChem CID159031209
Molecular FormulaC39H39Cl2N7O3S
Molecular Weight756.76 g/mol
Exact Mass755.22
IUPAC Name4-(3,5-dichlorophenoxy)-3-[(3S)-3-(1H-indol-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile;3-[[(2S)-piperazin-2-yl]methyl]-1H-indole
SMILESN#Cc1ccc(Oc2cc(Cl)cc(Cl)c2)c(S(=O)(=O)N2CCN[C@@H](Cc3c[nH]c4ccccc34)C2)c1.c1ccc2c(C[C@H]3CNCCN3)c[nH]c2c1
InChIInChI=1S/C26H22Cl2N4O3S.C13H17N3/c27-19-11-20(28)13-22(12-19)35-25-6-5-17(14-29)9-26(25)36(33,34)32-8-7-30-21(16-32)10-18-15-31-24-4-2-1-3-23(18)24;1-2-4-13-12(3-1)10(8-16-13)7-11-9-14-5-6-15-11/h1-6,9,11-13,15,21,30-31H,7-8,10,16H2;1-4,8,11,14-16H,5-7,9H2/t21-;11-/m00/s1
InChIKeyJUXHFZLFSNNDQT-HVQSJCEUSA-N
XLogP6.62
TPSA138.07 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.76
LogP ≤ 56.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 4-(3,5-dichlorophenoxy)-3-[(3S)-3-(1H-indol-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile;3-[[(2S)-piperazin-2-yl]methyl]-1H-indole with MolForge

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Related Compounds

3-[[(2S)-piperazin-2-yl]methyl]-1H-indole
CID 59208274
3-(piperazin-2-ylmethyl)-1H-indole;dihydrochloride
CID 140992063
[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperazin-2-yl] hydrogen carbonate
CID 68808251
4-(3,5-dichlorophenoxy)-3-[(3R)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 68520131
4-(3,5-dichlorophenoxy)-3-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]-4-pyrrolidin-1-ylpiperidin-1-yl]sulfonylbenzonitrile
CID 91002257
4-(3,5-dichlorophenoxy)-3-[4-(3-methoxypropyl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 66974908
N-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]morpholine-4-carboxamide
CID 53391438
4-(2,5-dichlorophenoxy)-3-piperazin-1-ylsulfonylbenzonitrile;dihydrochloride
CID 142764853
(2S)-1-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidine-2-carboxylic acid
CID 59208284
1-[5-bromo-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperazine
CID 59260730
tert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonyl-1,4-diazepane-1-carboxylate;3-(1,4-diazepan-1-ylsulfonyl)-4-(3,5-dichlorophenoxy)benzonitrile;hydrochloride
CID 158770344
4-(3-chloro-5-methylphenoxy)-3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 161012862

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichlorophenoxy)-3-[(3S)-3-(1H-indol-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile;3-[[(2S)-piperazin-2-yl]methyl]-1H-indole?
The IUPAC name of 4-(3,5-dichlorophenoxy)-3-[(3S)-3-(1H-indol-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile;3-[[(2S)-piperazin-2-yl]methyl]-1H-indole (CID 159031209) is 4-(3,5-dichlorophenoxy)-3-[(3S)-3-(1H-indol-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile;3-[[(2S)-piperazin-2-yl]methyl]-1H-indole.
What is the SMILES notation for 4-(3,5-dichlorophenoxy)-3-[(3S)-3-(1H-indol-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile;3-[[(2S)-piperazin-2-yl]methyl]-1H-indole?
The canonical SMILES for 4-(3,5-dichlorophenoxy)-3-[(3S)-3-(1H-indol-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile;3-[[(2S)-piperazin-2-yl]methyl]-1H-indole is N#Cc1ccc(Oc2cc(Cl)cc(Cl)c2)c(S(=O)(=O)N2CCN[C@@H](Cc3c[nH]c4ccccc34)C2)c1.c1ccc2c(C[C@H]3CNCCN3)c[nH]c2c1.
What is the InChIKey of 4-(3,5-dichlorophenoxy)-3-[(3S)-3-(1H-indol-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile;3-[[(2S)-piperazin-2-yl]methyl]-1H-indole?
The InChIKey is JUXHFZLFSNNDQT-HVQSJCEUSA-N. The full InChI is InChI=1S/C26H22Cl2N4O3S.C13H17N3/c27-19-11-20(28)13-22(12-19)35-25-6-5-17(14-29)9-26(25)36(33,34)32-8-7-30-21(16-32)10-18-15-31-24-4-2-1-3-23(18)24;1-2-4-13-12(3-1)10(8-16-13)7-11-9-14-5-6-15-11/h1-6,9,11-13,15,21,30-31H,7-8,10,16H2;1-4,8,11,14-16H,5-7,9H2/t21-;11-/m00/s1.
What are the key properties of 4-(3,5-dichlorophenoxy)-3-[(3S)-3-(1H-indol-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile;3-[[(2S)-piperazin-2-yl]methyl]-1H-indole?
4-(3,5-dichlorophenoxy)-3-[(3S)-3-(1H-indol-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile;3-[[(2S)-piperazin-2-yl]methyl]-1H-indole has a molecular weight of 756.76 g/mol, XLogP of 6.62, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichlorophenoxy)-3-[(3S)-3-(1H-indol-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile;3-[[(2S)-piperazin-2-yl]methyl]-1H-indole is sourced from PubChem (CID 159031209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).