(2R)-9-[1-(benzenesulfonyl)indol-2-yl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C24H20N2O4S — CID 121278086

IUPAC(2R)-9-[1-(benzenesulfonyl)indol-2-yl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3cc4ccccc4n3S(=O)(=O)c3ccccc3)c2O1
InChIInChI=1S/C24H20N2O4S/c1-16-14-23(27)25-20-12-7-11-19(24(20)30-16)22-15-17-8-5-6-13-21(17)26(22)31(28,29)18-9-3-2-4-10-18/h2-13,15-16H,14H2,1H3,(H,25,27)/t16-/m1/s1
InChIKeyHLNFOICKTJHEQN-MRXNPFEDSA-N
MW432.50 g/mol
LogP4.65
Rot. Bonds3

About (2R)-9-[1-(benzenesulfonyl)indol-2-yl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

(2R)-9-[1-(benzenesulfonyl)indol-2-yl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 121278086) has the molecular formula C24H20N2O4S and a molecular weight of 432.50 g/mol. Its IUPAC name is (2R)-9-[1-(benzenesulfonyl)indol-2-yl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(2R)-9-[1-(benzenesulfonyl)indol-2-yl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID121278086
Molecular FormulaC24H20N2O4S
Molecular Weight432.50 g/mol
Exact Mass432.11
IUPAC Name(2R)-9-[1-(benzenesulfonyl)indol-2-yl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3cc4ccccc4n3S(=O)(=O)c3ccccc3)c2O1
InChIInChI=1S/C24H20N2O4S/c1-16-14-23(27)25-20-12-7-11-19(24(20)30-16)22-15-17-8-5-6-13-21(17)26(22)31(28,29)18-9-3-2-4-10-18/h2-13,15-16H,14H2,1H3,(H,25,27)/t16-/m1/s1
InChIKeyHLNFOICKTJHEQN-MRXNPFEDSA-N
XLogP4.65
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(3S)-5-[[1-(benzenesulfonyl)-2-chloroindol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide
CID 73055427
US10206931, Example 200
CID 121271808
(2R)-9-(1,3-dimethylindol-2-
CID 121277958
(2R)-9-(5-methoxy-1-methyl-
CID 121277988
(2R)-2-methyl-9-(3-methyl-
CID 121278053
US10206931, Example 143
CID 121278084
N-(2-ethoxyphenyl)-2,3,4,9-tetrahydro-1H-carbazole-6-sulfonamide
CID 20909771
N-(2-Ethoxyphenyl)-2-(N-methyl2,3,4,9-tetrahydro-1H-carbazole-6-sulfonamido)acetamide
CID 20910036
US10206931, Example 142
CID 121278076
4-(6,7,8,9-tetrahydro-5H-carbazol-3-ylsulfonyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 20969967
N-[5-[[1-(benzenesulfonyl)-2-chloroindol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide
CID 90036770
(2S)-N-[(3S)-5-[[1-(benzenesulfonyl)-2-chloroindol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 90037973

Frequently Asked Questions

What is the IUPAC name of (2R)-9-[1-(benzenesulfonyl)indol-2-yl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of (2R)-9-[1-(benzenesulfonyl)indol-2-yl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 121278086) is (2R)-9-[1-(benzenesulfonyl)indol-2-yl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for (2R)-9-[1-(benzenesulfonyl)indol-2-yl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for (2R)-9-[1-(benzenesulfonyl)indol-2-yl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is C[C@@H]1CC(=O)Nc2cccc(-c3cc4ccccc4n3S(=O)(=O)c3ccccc3)c2O1.
What is the InChIKey of (2R)-9-[1-(benzenesulfonyl)indol-2-yl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is HLNFOICKTJHEQN-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H20N2O4S/c1-16-14-23(27)25-20-12-7-11-19(24(20)30-16)22-15-17-8-5-6-13-21(17)26(22)31(28,29)18-9-3-2-4-10-18/h2-13,15-16H,14H2,1H3,(H,25,27)/t16-/m1/s1.
What are the key properties of (2R)-9-[1-(benzenesulfonyl)indol-2-yl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
(2R)-9-[1-(benzenesulfonyl)indol-2-yl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 432.50 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-9-[1-(benzenesulfonyl)indol-2-yl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 121278086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).