2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile

C26H28N4O3S — CID 24599092

IUPAC2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIInChI=1S/C26H28N4O3S/c27-17-21-5-1-4-8-25(21)34(32,33)30-15-11-20(12-16-30)26(31)29-13-9-19(10-14-29)23-18-28-24-7-3-2-6-22(23)24/h1-8,18-20,28H,9-16H2
InChIKeyLDJBESWNZMTNCV-UHFFFAOYSA-N
MW476.60 g/mol
LogP3.85
Rot. Bonds4

About 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile

2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 24599092) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile
PubChem CID24599092
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC Name2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIInChI=1S/C26H28N4O3S/c27-17-21-5-1-4-8-25(21)34(32,33)30-15-11-20(12-16-30)26(31)29-13-9-19(10-14-29)23-18-28-24-7-3-2-6-22(23)24/h1-8,18-20,28H,9-16H2
InChIKeyLDJBESWNZMTNCV-UHFFFAOYSA-N
XLogP3.85
TPSA97.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(1H-indole-3-carbonyl)piperidin-1-yl]sulfonylbenzonitrile
CID 110643547
2-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylbenzonitrile
CID 8868910
2-[4-[1-(2-phenoxyacetyl)piperidine-4-carbonyl]piperazin-1-yl]sulfonylbenzonitrile
CID 55630194
[4-(1H-indol-3-yl)piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120631960
3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-1H-indole
CID 84563257
2-[4-(1H-indol-3-yl)piperidin-1-yl]pyridine-3-carbonitrile
CID 134036774
[(1R)-2,3-dihydro-1H-inden-1-yl]-[4-(1H-indol-3-yl)piperidin-1-yl]methanone
CID 129394382
3-[1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-1H-indole
CID 113087165
(4-bromophenyl)-[4-(1H-indol-3-yl)piperidin-1-yl]methanone
CID 84558962
(3,4-dichlorophenyl)-[4-(1H-indol-3-yl)piperidin-1-yl]methanone
CID 84558891
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
3-[1-(benzenesulfonyl)pyrrolidin-3-yl]-1H-indole
CID 110711055

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile (CID 24599092) is 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCC(c3c[nH]c4ccccc34)CC2)CC1.
What is the InChIKey of 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is LDJBESWNZMTNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S/c27-17-21-5-1-4-8-25(21)34(32,33)30-15-11-20(12-16-30)26(31)29-13-9-19(10-14-29)23-18-28-24-7-3-2-6-22(23)24/h1-8,18-20,28H,9-16H2.
What are the key properties of 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile?
2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 476.60 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 24599092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).