2-[5-(azetidin-1-ylsulfonyl)-2-pyrrolidin-1-ylphenyl]-1H-indole;7-methyl-2,7-diazaspiro[4.4]nonane-2-carbaldehyde;molecular hydrogen

C30H41N5O3S — CID 168941210

IUPAC2-[5-(azetidin-1-ylsulfonyl)-2-pyrrolidin-1-ylphenyl]-1H-indole;7-methyl-2,7-diazaspiro[4.4]nonane-2-carbaldehyde;molecular hydrogen
SMILESCN1CCC2(CCN(C=O)C2)C1.O=S(=O)(c1ccc(N2CCCC2)c(-c2cc3ccccc3[nH]2)c1)N1CCC1.[H][H]
InChIInChI=1S/C21H23N3O2S.C9H16N2O.H2/c25-27(26,24-12-5-13-24)17-8-9-21(23-10-3-4-11-23)18(15-17)20-14-16-6-1-2-7-19(16)22-20;1-10-4-2-9(6-10)3-5-11(7-9)8-12;/h1-2,6-9,14-15,22H,3-5,10-13H2;8H,2-7H2,1H3;1H
InChIKeyJDEFXEDODTWSJI-UHFFFAOYSA-N
MW551.76 g/mol
LogP4.25
Rot. Bonds5

About 2-[5-(azetidin-1-ylsulfonyl)-2-pyrrolidin-1-ylphenyl]-1H-indole;7-methyl-2,7-diazaspiro[4.4]nonane-2-carbaldehyde;molecular hydrogen

2-[5-(azetidin-1-ylsulfonyl)-2-pyrrolidin-1-ylphenyl]-1H-indole;7-methyl-2,7-diazaspiro[4.4]nonane-2-carbaldehyde;molecular hydrogen (PubChem CID 168941210) has the molecular formula C30H41N5O3S and a molecular weight of 551.76 g/mol. Its IUPAC name is 2-[5-(azetidin-1-ylsulfonyl)-2-pyrrolidin-1-ylphenyl]-1H-indole;7-methyl-2,7-diazaspiro[4.4]nonane-2-carbaldehyde;molecular hydrogen.

Molecular Properties

Compound Name2-[5-(azetidin-1-ylsulfonyl)-2-pyrrolidin-1-ylphenyl]-1H-indole;7-methyl-2,7-diazaspiro[4.4]nonane-2-carbaldehyde;molecular hydrogen
PubChem CID168941210
Molecular FormulaC30H41N5O3S
Molecular Weight551.76 g/mol
Exact Mass551.29
IUPAC Name2-[5-(azetidin-1-ylsulfonyl)-2-pyrrolidin-1-ylphenyl]-1H-indole;7-methyl-2,7-diazaspiro[4.4]nonane-2-carbaldehyde;molecular hydrogen
SMILESCN1CCC2(CCN(C=O)C2)C1.O=S(=O)(c1ccc(N2CCCC2)c(-c2cc3ccccc3[nH]2)c1)N1CCC1.[H][H]
InChIInChI=1S/C21H23N3O2S.C9H16N2O.H2/c25-27(26,24-12-5-13-24)17-8-9-21(23-10-3-4-11-23)18(15-17)20-14-16-6-1-2-7-19(16)22-20;1-10-4-2-9(6-10)3-5-11(7-9)8-12;/h1-2,6-9,14-15,22H,3-5,10-13H2;8H,2-7H2,1H3;1H
InChIKeyJDEFXEDODTWSJI-UHFFFAOYSA-N
XLogP4.25
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.76
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)phenyl]azetidin-3-ol
CID 168941045
1-[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)phenyl]-3-methylazetidin-3-ol;ethane;methanol;1-methylpiperazin-4-ide;uranium
CID 168940910
ethane;3-(1H-indol-2-yl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide;molecular hydrogen
CID 168940317
1-[[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)-N-methylanilino]methyl]cyclopropan-1-ol
CID 168940506
2-[5-(azetidin-1-ylsulfonyl)-2-(3,3-difluoropyrrolidin-1-yl)phenyl]-1H-pyrrolo[3,2-b]pyridine;molecular hydrogen
CID 168941111
4-(3-ethynyl-3-hydroxypyrrolidin-1-yl)-3-(1H-indol-2-yl)-N,N-dimethylbenzenesulfonamide
CID 168941246
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
3-(1H-indol-2-yl)-N-methyl-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-4-pyrrolidin-1-ylbenzenesulfonamide
CID 168940994
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
(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 2-[5-(azetidin-1-ylsulfonyl)-2-pyrrolidin-1-ylphenyl]-1H-indole;7-methyl-2,7-diazaspiro[4.4]nonane-2-carbaldehyde;molecular hydrogen?
The IUPAC name of 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) is 2-[5-(azetidin-1-ylsulfonyl)-2-pyrrolidin-1-ylphenyl]-1H-indole;7-methyl-2,7-diazaspiro[4.4]nonane-2-carbaldehyde;molecular hydrogen.
What is the SMILES notation for 2-[5-(azetidin-1-ylsulfonyl)-2-pyrrolidin-1-ylphenyl]-1H-indole;7-methyl-2,7-diazaspiro[4.4]nonane-2-carbaldehyde;molecular hydrogen?
The canonical SMILES for 2-[5-(azetidin-1-ylsulfonyl)-2-pyrrolidin-1-ylphenyl]-1H-indole;7-methyl-2,7-diazaspiro[4.4]nonane-2-carbaldehyde;molecular hydrogen is CN1CCC2(CCN(C=O)C2)C1.O=S(=O)(c1ccc(N2CCCC2)c(-c2cc3ccccc3[nH]2)c1)N1CCC1.[H][H].
What is the InChIKey of 2-[5-(azetidin-1-ylsulfonyl)-2-pyrrolidin-1-ylphenyl]-1H-indole;7-methyl-2,7-diazaspiro[4.4]nonane-2-carbaldehyde;molecular hydrogen?
The InChIKey is JDEFXEDODTWSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S.C9H16N2O.H2/c25-27(26,24-12-5-13-24)17-8-9-21(23-10-3-4-11-23)18(15-17)20-14-16-6-1-2-7-19(16)22-20;1-10-4-2-9(6-10)3-5-11(7-9)8-12;/h1-2,6-9,14-15,22H,3-5,10-13H2;8H,2-7H2,1H3;1H.
What are the key properties of 2-[5-(azetidin-1-ylsulfonyl)-2-pyrrolidin-1-ylphenyl]-1H-indole;7-methyl-2,7-diazaspiro[4.4]nonane-2-carbaldehyde;molecular hydrogen?
2-[5-(azetidin-1-ylsulfonyl)-2-pyrrolidin-1-ylphenyl]-1H-indole;7-methyl-2,7-diazaspiro[4.4]nonane-2-carbaldehyde;molecular hydrogen has a molecular weight of 551.76 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(azetidin-1-ylsulfonyl)-2-pyrrolidin-1-ylphenyl]-1H-indole;7-methyl-2,7-diazaspiro[4.4]nonane-2-carbaldehyde;molecular hydrogen is sourced from PubChem (CID 168941210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).