2-[5-(azetidin-1-ylsulfanyl)-2-piperidin-1-ylphenyl]-1H-indole

C22H25N3S — CID 168941138

IUPAC2-[5-(azetidin-1-ylsulfanyl)-2-piperidin-1-ylphenyl]-1H-indole
SMILESc1ccc2[nH]c(-c3cc(SN4CCC4)ccc3N3CCCCC3)cc2c1
InChIInChI=1S/C22H25N3S/c1-4-11-24(12-5-1)22-10-9-18(26-25-13-6-14-25)16-19(22)21-15-17-7-2-3-8-20(17)23-21/h2-3,7-10,15-16,23H,1,4-6,11-14H2
InChIKeyMEKSWZZNEFRCBH-UHFFFAOYSA-N
MW363.53 g/mol
LogP5.54
Rot. Bonds4

About 2-[5-(azetidin-1-ylsulfanyl)-2-piperidin-1-ylphenyl]-1H-indole

2-[5-(azetidin-1-ylsulfanyl)-2-piperidin-1-ylphenyl]-1H-indole (PubChem CID 168941138) has the molecular formula C22H25N3S and a molecular weight of 363.53 g/mol. Its IUPAC name is 2-[5-(azetidin-1-ylsulfanyl)-2-piperidin-1-ylphenyl]-1H-indole.

Molecular Properties

Compound Name2-[5-(azetidin-1-ylsulfanyl)-2-piperidin-1-ylphenyl]-1H-indole
PubChem CID168941138
Molecular FormulaC22H25N3S
Molecular Weight363.53 g/mol
Exact Mass363.18
IUPAC Name2-[5-(azetidin-1-ylsulfanyl)-2-piperidin-1-ylphenyl]-1H-indole
SMILESc1ccc2[nH]c(-c3cc(SN4CCC4)ccc3N3CCCCC3)cc2c1
InChIInChI=1S/C22H25N3S/c1-4-11-24(12-5-1)22-10-9-18(26-25-13-6-14-25)16-19(22)21-15-17-7-2-3-8-20(17)23-21/h2-3,7-10,15-16,23H,1,4-6,11-14H2
InChIKeyMEKSWZZNEFRCBH-UHFFFAOYSA-N
XLogP5.54
TPSA22.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.53
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-pyrrolidin-1-yl-5-pyrrolidin-1-ylsulfanylphenyl)-1H-indole
CID 168940531
N-[3-(1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfanylmethanamine
CID 168940660
ethane;3-(1H-indol-2-yl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide;molecular hydrogen
CID 168940317
2-[2-[3-(difluoromethoxy)azetidin-1-yl]-5-ethylsulfanylphenyl]-1H-indole
CID 176573778
2-(4-fluoro-6-piperidin-1-yl-3-pyridinyl)-1H-indole
CID 172593039
3-benzyl-4-[3-(6-methyl-1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfanylmorpholine
CID 168940719
1-[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)phenyl]azetidin-3-ol
CID 168941045
2-[3-(1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfinyl-2-methyl-1-morpholin-4-ylpropan-1-one
CID 168941068
1-[1-[4-(azetidin-1-ylsulfinyl)-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-yl]ethanamine
CID 168940651
3-(1H-indol-2-yl)-N-methyl-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-4-pyrrolidin-1-ylbenzenesulfonamide
CID 168940994
2-[5-(azetidin-1-ylsulfonyl)-2-pyrrolidin-1-ylphenyl]-1H-indole;7-methyl-2,7-diazaspiro[4.4]nonane-2-carbaldehyde;molecular hydrogen
CID 168941210
2-(5-benzylsulfanyl-2-pyrrolidin-1-ylphenyl)-6-methyl-1H-pyrrolo[3,2-b]pyridine
CID 176573645

Frequently Asked Questions

What is the IUPAC name of 2-[5-(azetidin-1-ylsulfanyl)-2-piperidin-1-ylphenyl]-1H-indole?
The IUPAC name of 2-[5-(azetidin-1-ylsulfanyl)-2-piperidin-1-ylphenyl]-1H-indole (CID 168941138) is 2-[5-(azetidin-1-ylsulfanyl)-2-piperidin-1-ylphenyl]-1H-indole.
What is the SMILES notation for 2-[5-(azetidin-1-ylsulfanyl)-2-piperidin-1-ylphenyl]-1H-indole?
The canonical SMILES for 2-[5-(azetidin-1-ylsulfanyl)-2-piperidin-1-ylphenyl]-1H-indole is c1ccc2[nH]c(-c3cc(SN4CCC4)ccc3N3CCCCC3)cc2c1.
What is the InChIKey of 2-[5-(azetidin-1-ylsulfanyl)-2-piperidin-1-ylphenyl]-1H-indole?
The InChIKey is MEKSWZZNEFRCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3S/c1-4-11-24(12-5-1)22-10-9-18(26-25-13-6-14-25)16-19(22)21-15-17-7-2-3-8-20(17)23-21/h2-3,7-10,15-16,23H,1,4-6,11-14H2.
What are the key properties of 2-[5-(azetidin-1-ylsulfanyl)-2-piperidin-1-ylphenyl]-1H-indole?
2-[5-(azetidin-1-ylsulfanyl)-2-piperidin-1-ylphenyl]-1H-indole has a molecular weight of 363.53 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(azetidin-1-ylsulfanyl)-2-piperidin-1-ylphenyl]-1H-indole is sourced from PubChem (CID 168941138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).