1-[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)phenyl]-3-methylazetidin-3-ol;ethane;methanol;1-methylpiperazin-4-ide;uranium

C29H44N5O4SU- — CID 168940910

IUPAC1-[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)phenyl]-3-methylazetidin-3-ol;ethane;methanol;1-methylpiperazin-4-ide;uranium
SMILESCC.CC1(O)CN(c2ccc(S(=O)(=O)N3CCC3)cc2-c2cc3ccccc3[nH]2)C1.CN1CC[N-]CC1.CO.[U]
InChIInChI=1S/C21H23N3O3S.C5H11N2.C2H6.CH4O.U/c1-21(25)13-23(14-21)20-8-7-16(28(26,27)24-9-4-10-24)12-17(20)19-11-15-5-2-3-6-18(15)22-19;1-7-4-2-6-3-5-7;2*1-2;/h2-3,5-8,11-12,22,25H,4,9-10,13-14H2,1H3;2-5H2,1H3;1-2H3;2H,1H3;/q;-1;;;
InChIKeyGLDIGHIUPGFGOJ-UHFFFAOYSA-N
MW796.80 g/mol
LogP3.74
Rot. Bonds4

About 1-[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)phenyl]-3-methylazetidin-3-ol;ethane;methanol;1-methylpiperazin-4-ide;uranium

1-[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)phenyl]-3-methylazetidin-3-ol;ethane;methanol;1-methylpiperazin-4-ide;uranium (PubChem CID 168940910) has the molecular formula C29H44N5O4SU- and a molecular weight of 796.80 g/mol. Its IUPAC name is 1-[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)phenyl]-3-methylazetidin-3-ol;ethane;methanol;1-methylpiperazin-4-ide;uranium.

Molecular Properties

Compound Name1-[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)phenyl]-3-methylazetidin-3-ol;ethane;methanol;1-methylpiperazin-4-ide;uranium
PubChem CID168940910
Molecular FormulaC29H44N5O4SU-
Molecular Weight796.80 g/mol
Exact Mass796.36
IUPAC Name1-[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)phenyl]-3-methylazetidin-3-ol;ethane;methanol;1-methylpiperazin-4-ide;uranium
SMILESCC.CC1(O)CN(c2ccc(S(=O)(=O)N3CCC3)cc2-c2cc3ccccc3[nH]2)C1.CN1CC[N-]CC1.CO.[U]
InChIInChI=1S/C21H23N3O3S.C5H11N2.C2H6.CH4O.U/c1-21(25)13-23(14-21)20-8-7-16(28(26,27)24-9-4-10-24)12-17(20)19-11-15-5-2-3-6-18(15)22-19;1-7-4-2-6-3-5-7;2*1-2;/h2-3,5-8,11-12,22,25H,4,9-10,13-14H2,1H3;2-5H2,1H3;1-2H3;2H,1H3;/q;-1;;;
InChIKeyGLDIGHIUPGFGOJ-UHFFFAOYSA-N
XLogP3.74
TPSA114.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500796.80
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)phenyl]azetidin-3-ol
CID 168941045
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
1-[[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)-N-methylanilino]methyl]cyclopropan-1-ol
CID 168940506
ethane;3-(1H-indol-2-yl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide;molecular hydrogen
CID 168940317
4-(3-ethynyl-3-hydroxypyrrolidin-1-yl)-3-(1H-indol-2-yl)-N,N-dimethylbenzenesulfonamide
CID 168941246
2-[5-(azetidin-1-ylsulfonyl)-2-(3,3-difluoropyrrolidin-1-yl)phenyl]-1H-pyrrolo[3,2-b]pyridine;molecular hydrogen
CID 168941111
(3R)-4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(1H-indol-2-yl)phenyl]sulfonyl-1,3-dimethylpiperazin-2-one
CID 168940371
(3S)-1-[4-cyclopropylsulfonyl-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol
CID 168940741
3-(1H-indol-2-yl)-N,N-dimethyl-4-(3-oxopyrrolidin-1-yl)benzenesulfonamide
CID 168941261
[(1R,2S,5S)-3-[4-(azetidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonyl-3-azabicyclo[3.2.0]hept-6-yn-2-yl]-morpholin-4-ylmethanone
CID 168940573
3-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonimidoyl]cyclobutan-1-amine
CID 176573691
(3S)-1-[4-(S-cyclopropyl-N-methylsulfonimidoyl)-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol
CID 176573761

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)phenyl]-3-methylazetidin-3-ol;ethane;methanol;1-methylpiperazin-4-ide;uranium?
The IUPAC name of 1-[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)phenyl]-3-methylazetidin-3-ol;ethane;methanol;1-methylpiperazin-4-ide;uranium (CID 168940910) is 1-[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)phenyl]-3-methylazetidin-3-ol;ethane;methanol;1-methylpiperazin-4-ide;uranium.
What is the SMILES notation for 1-[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)phenyl]-3-methylazetidin-3-ol;ethane;methanol;1-methylpiperazin-4-ide;uranium?
The canonical SMILES for 1-[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)phenyl]-3-methylazetidin-3-ol;ethane;methanol;1-methylpiperazin-4-ide;uranium is CC.CC1(O)CN(c2ccc(S(=O)(=O)N3CCC3)cc2-c2cc3ccccc3[nH]2)C1.CN1CC[N-]CC1.CO.[U].
What is the InChIKey of 1-[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)phenyl]-3-methylazetidin-3-ol;ethane;methanol;1-methylpiperazin-4-ide;uranium?
The InChIKey is GLDIGHIUPGFGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S.C5H11N2.C2H6.CH4O.U/c1-21(25)13-23(14-21)20-8-7-16(28(26,27)24-9-4-10-24)12-17(20)19-11-15-5-2-3-6-18(15)22-19;1-7-4-2-6-3-5-7;2*1-2;/h2-3,5-8,11-12,22,25H,4,9-10,13-14H2,1H3;2-5H2,1H3;1-2H3;2H,1H3;/q;-1;;;.
What are the key properties of 1-[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)phenyl]-3-methylazetidin-3-ol;ethane;methanol;1-methylpiperazin-4-ide;uranium?
1-[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)phenyl]-3-methylazetidin-3-ol;ethane;methanol;1-methylpiperazin-4-ide;uranium has a molecular weight of 796.80 g/mol, XLogP of 3.74, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)phenyl]-3-methylazetidin-3-ol;ethane;methanol;1-methylpiperazin-4-ide;uranium is sourced from PubChem (CID 168940910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).