1-[1-[4-(azetidin-1-ylsulfinyl)-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-yl]ethanamine

C23H28N4OS — CID 168940651

IUPAC1-[1-[4-(azetidin-1-ylsulfinyl)-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-yl]ethanamine
SMILESCC(N)C1CCN(c2ccc(S(=O)N3CCC3)cc2-c2cc3ccccc3[nH]2)C1
InChIInChI=1S/C23H28N4OS/c1-16(24)18-9-12-26(15-18)23-8-7-19(29(28)27-10-4-11-27)14-20(23)22-13-17-5-2-3-6-21(17)25-22/h2-3,5-8,13-14,16,18,25H,4,9-12,15,24H2,1H3
InChIKeyGUAVVGLWLDMNQC-UHFFFAOYSA-N
MW408.57 g/mol
LogP3.74
Rot. Bonds5

About 1-[1-[4-(azetidin-1-ylsulfinyl)-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-yl]ethanamine

1-[1-[4-(azetidin-1-ylsulfinyl)-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-yl]ethanamine (PubChem CID 168940651) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is 1-[1-[4-(azetidin-1-ylsulfinyl)-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[4-(azetidin-1-ylsulfinyl)-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-yl]ethanamine
PubChem CID168940651
Molecular FormulaC23H28N4OS
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC Name1-[1-[4-(azetidin-1-ylsulfinyl)-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-yl]ethanamine
SMILESCC(N)C1CCN(c2ccc(S(=O)N3CCC3)cc2-c2cc3ccccc3[nH]2)C1
InChIInChI=1S/C23H28N4OS/c1-16(24)18-9-12-26(15-18)23-8-7-19(29(28)27-10-4-11-27)14-20(23)22-13-17-5-2-3-6-21(17)25-22/h2-3,5-8,13-14,16,18,25H,4,9-12,15,24H2,1H3
InChIKeyGUAVVGLWLDMNQC-UHFFFAOYSA-N
XLogP3.74
TPSA65.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(S)-ethylsulfinyl]-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol;formonitrile
CID 176573642
2-[5-(azetidin-1-ylsulfinyl)-2-(cyclopenten-1-yl)phenyl]-1H-indole
CID 168940731
2-[3-(1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfinyl-2-methyl-1-morpholin-4-ylpropan-1-one
CID 168941068
CID 176573455
CID 176573455
2-[5-(azetidin-1-ylsulfanyl)-2-piperidin-1-ylphenyl]-1H-indole
CID 168941138
N-[3-(1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfanylmethanamine
CID 168940660
(3S)-1-[4-cyclopropylsulfonyl-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol
CID 168940741
2-(2-pyrrolidin-1-yl-5-pyrrolidin-1-ylsulfanylphenyl)-1H-indole
CID 168940531
(3S)-1-[4-(S-cyclopropyl-N-methylsulfonimidoyl)-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol
CID 176573761
1-[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)phenyl]azetidin-3-ol
CID 168941045
N-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfanyl-N-methylethanamine;3-(1H-indol-2-yl)-4-(3-methoxyazetidin-1-yl)-N,N-dimethylbenzenesulfinamide
CID 168941178
(3R)-4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(1H-indol-2-yl)phenyl]sulfonyl-1,3-dimethylpiperazin-2-one
CID 168940371

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(azetidin-1-ylsulfinyl)-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-yl]ethanamine?
The IUPAC name of 1-[1-[4-(azetidin-1-ylsulfinyl)-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-yl]ethanamine (CID 168940651) is 1-[1-[4-(azetidin-1-ylsulfinyl)-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-yl]ethanamine.
What is the SMILES notation for 1-[1-[4-(azetidin-1-ylsulfinyl)-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-yl]ethanamine?
The canonical SMILES for 1-[1-[4-(azetidin-1-ylsulfinyl)-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-yl]ethanamine is CC(N)C1CCN(c2ccc(S(=O)N3CCC3)cc2-c2cc3ccccc3[nH]2)C1.
What is the InChIKey of 1-[1-[4-(azetidin-1-ylsulfinyl)-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-yl]ethanamine?
The InChIKey is GUAVVGLWLDMNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-16(24)18-9-12-26(15-18)23-8-7-19(29(28)27-10-4-11-27)14-20(23)22-13-17-5-2-3-6-21(17)25-22/h2-3,5-8,13-14,16,18,25H,4,9-12,15,24H2,1H3.
What are the key properties of 1-[1-[4-(azetidin-1-ylsulfinyl)-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-yl]ethanamine?
1-[1-[4-(azetidin-1-ylsulfinyl)-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-yl]ethanamine has a molecular weight of 408.57 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(azetidin-1-ylsulfinyl)-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-yl]ethanamine is sourced from PubChem (CID 168940651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).