[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]methanone

C22H24N2O4S — CID 96539429

IUPAC[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
SMILESO=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CC[C@]2(CCOC2)C1
InChIInChI=1S/C22H24N2O4S/c25-21(23-12-9-22(15-23)10-13-28-16-22)18-5-3-6-19(14-18)29(26,27)24-11-8-17-4-1-2-7-20(17)24/h1-7,14H,8-13,15-16H2/t22-/m0/s1
InChIKeyICQMKEGKJLYBMJ-QFIPXVFZSA-N
MW412.51 g/mol
LogP2.69
Rot. Bonds3

About [3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]methanone

[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]methanone (PubChem CID 96539429) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is [3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]methanone.

Molecular Properties

Compound Name[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
PubChem CID96539429
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
SMILESO=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CC[C@]2(CCOC2)C1
InChIInChI=1S/C22H24N2O4S/c25-21(23-12-9-22(15-23)10-13-28-16-22)18-5-3-6-19(14-18)29(26,27)24-11-8-17-4-1-2-7-20(17)24/h1-7,14H,8-13,15-16H2/t22-/m0/s1
InChIKeyICQMKEGKJLYBMJ-QFIPXVFZSA-N
XLogP2.69
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 2556963
3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 7062520
3-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-methylpiperazin-1-yl)benzamide
CID 9204710
(4-benzoylphenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2407728
3-(2,3-dihydroindol-1-ylsulfonyl)-N-phenylbenzamide
CID 2704832
[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 112766393
N-(2-benzamidoethyl)-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide
CID 55549519
[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-(3-methylpiperidin-1-yl)methanone
CID 24981846
(4-methoxyphenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 8881484
1-(3-methylphenyl)sulfonyl-2,3-dihydroindole
CID 5010201
2-oxopropyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 5122086
3-(2,3-dihydroindol-1-ylsulfonyl)-N-(2,3-dimethylphenyl)benzamide
CID 7947076

Frequently Asked Questions

What is the IUPAC name of [3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]methanone?
The IUPAC name of [3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]methanone (CID 96539429) is [3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]methanone.
What is the SMILES notation for [3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]methanone?
The canonical SMILES for [3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]methanone is O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CC[C@]2(CCOC2)C1.
What is the InChIKey of [3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]methanone?
The InChIKey is ICQMKEGKJLYBMJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H24N2O4S/c25-21(23-12-9-22(15-23)10-13-28-16-22)18-5-3-6-19(14-18)29(26,27)24-11-8-17-4-1-2-7-20(17)24/h1-7,14H,8-13,15-16H2/t22-/m0/s1.
What are the key properties of [3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]methanone?
[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]methanone has a molecular weight of 412.51 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]methanone is sourced from PubChem (CID 96539429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).