1-[[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)-N-methylanilino]methyl]cyclopropan-1-ol

C22H25N3O3S — CID 168940506

IUPAC1-[[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)-N-methylanilino]methyl]cyclopropan-1-ol
SMILESCN(CC1(O)CC1)c1ccc(S(=O)(=O)N2CCC2)cc1-c1cc2ccccc2[nH]1
InChIInChI=1S/C22H25N3O3S/c1-24(15-22(26)9-10-22)21-8-7-17(29(27,28)25-11-4-12-25)14-18(21)20-13-16-5-2-3-6-19(16)23-20/h2-3,5-8,13-14,23,26H,4,9-12,15H2,1H3
InChIKeyBCHOFLDGNIGTFO-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.19
Rot. Bonds6

About 1-[[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)-N-methylanilino]methyl]cyclopropan-1-ol

1-[[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)-N-methylanilino]methyl]cyclopropan-1-ol (PubChem CID 168940506) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-[[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)-N-methylanilino]methyl]cyclopropan-1-ol.

Molecular Properties

Compound Name1-[[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)-N-methylanilino]methyl]cyclopropan-1-ol
PubChem CID168940506
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name1-[[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)-N-methylanilino]methyl]cyclopropan-1-ol
SMILESCN(CC1(O)CC1)c1ccc(S(=O)(=O)N2CCC2)cc1-c1cc2ccccc2[nH]1
InChIInChI=1S/C22H25N3O3S/c1-24(15-22(26)9-10-22)21-8-7-17(29(27,28)25-11-4-12-25)14-18(21)20-13-16-5-2-3-6-19(16)23-20/h2-3,5-8,13-14,23,26H,4,9-12,15H2,1H3
InChIKeyBCHOFLDGNIGTFO-UHFFFAOYSA-N
XLogP3.19
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)-N-methylanilino]methyl]cyclopropan-1-ol with MolForge

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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
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
3-(5-imidazolidin-1-ylsulfonyl-1H-indol-2-yl)-1H-quinolin-2-one
CID 10178750
4-(3-ethynyl-3-hydroxypyrrolidin-1-yl)-3-(1H-indol-2-yl)-N,N-dimethylbenzenesulfonamide
CID 168941246
ethane;3-(1H-indol-2-yl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide;molecular hydrogen
CID 168940317
(3S)-1-[2-(1H-indol-2-yl)-4-methylsulfonylphenyl]pyrrolidin-3-ol
CID 168940614
1-methyl-4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-ium
CID 2429370
3-[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]sulfonyl-N-methylbenzamide
CID 95717717
3-(1H-indol-2-yl)-N,N-dimethyl-4-(3-oxopyrrolidin-1-yl)benzenesulfonamide
CID 168941261
5-[[9-[(dimethylamino)methyl]-9-hydroxy-3-azaspiro[5.5]undecan-3-yl]sulfonyl]-3,3-dimethyl-1H-indol-2-one
CID 91920164
N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)-1H-indole-2-carbohydrazide
CID 9208011

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)-N-methylanilino]methyl]cyclopropan-1-ol?
The IUPAC name of 1-[[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)-N-methylanilino]methyl]cyclopropan-1-ol (CID 168940506) is 1-[[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)-N-methylanilino]methyl]cyclopropan-1-ol.
What is the SMILES notation for 1-[[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)-N-methylanilino]methyl]cyclopropan-1-ol?
The canonical SMILES for 1-[[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)-N-methylanilino]methyl]cyclopropan-1-ol is CN(CC1(O)CC1)c1ccc(S(=O)(=O)N2CCC2)cc1-c1cc2ccccc2[nH]1.
What is the InChIKey of 1-[[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)-N-methylanilino]methyl]cyclopropan-1-ol?
The InChIKey is BCHOFLDGNIGTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-24(15-22(26)9-10-22)21-8-7-17(29(27,28)25-11-4-12-25)14-18(21)20-13-16-5-2-3-6-19(16)23-20/h2-3,5-8,13-14,23,26H,4,9-12,15H2,1H3.
What are the key properties of 1-[[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)-N-methylanilino]methyl]cyclopropan-1-ol?
1-[[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)-N-methylanilino]methyl]cyclopropan-1-ol has a molecular weight of 411.53 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)-N-methylanilino]methyl]cyclopropan-1-ol is sourced from PubChem (CID 168940506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).