[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-chloro-5-(4-phenylpiperazin-1-yl)sulfonylbenzoate

C28H28ClN3O5S — CID 2365285

IUPAC[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-chloro-5-(4-phenylpiperazin-1-yl)sulfonylbenzoate
SMILESC[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl
InChIInChI=1S/C28H28ClN3O5S/c1-20-17-21-7-5-6-10-26(21)32(20)27(33)19-37-28(34)24-18-23(11-12-25(24)29)38(35,36)31-15-13-30(14-16-31)22-8-3-2-4-9-22/h2-12,18,20H,13-17,19H2,1H3/t20-/m1/s1
InChIKeyIUUKCJFYQGXKLG-HXUWFJFHSA-N
MW554.07 g/mol
LogP3.99
Rot. Bonds6

About [2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-chloro-5-(4-phenylpiperazin-1-yl)sulfonylbenzoate

[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-chloro-5-(4-phenylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 2365285) has the molecular formula C28H28ClN3O5S and a molecular weight of 554.07 g/mol. Its IUPAC name is [2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-chloro-5-(4-phenylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-chloro-5-(4-phenylpiperazin-1-yl)sulfonylbenzoate
PubChem CID2365285
Molecular FormulaC28H28ClN3O5S
Molecular Weight554.07 g/mol
Exact Mass553.14
IUPAC Name[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-chloro-5-(4-phenylpiperazin-1-yl)sulfonylbenzoate
SMILESC[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl
InChIInChI=1S/C28H28ClN3O5S/c1-20-17-21-7-5-6-10-26(21)32(20)27(33)19-37-28(34)24-18-23(11-12-25(24)29)38(35,36)31-15-13-30(14-16-31)22-8-3-2-4-9-22/h2-12,18,20H,13-17,19H2,1H3/t20-/m1/s1
InChIKeyIUUKCJFYQGXKLG-HXUWFJFHSA-N
XLogP3.99
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.07
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 2372444
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2,5-dichlorobenzoate
CID 4790362
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 42979614
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 4803148
[(2S)-2-methyl-2,3-dihydroindol-1-yl]-[3-(4-phenylpiperazin-1-yl)sulfonylphenyl]methanone
CID 25392039
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2,3-dichlorobenzoate
CID 2399115
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619953
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7291483
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 7366038
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7485166
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 4879324
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 2546782

Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-chloro-5-(4-phenylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of [2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-chloro-5-(4-phenylpiperazin-1-yl)sulfonylbenzoate (CID 2365285) is [2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-chloro-5-(4-phenylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-chloro-5-(4-phenylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for [2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-chloro-5-(4-phenylpiperazin-1-yl)sulfonylbenzoate is C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl.
What is the InChIKey of [2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-chloro-5-(4-phenylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is IUUKCJFYQGXKLG-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H28ClN3O5S/c1-20-17-21-7-5-6-10-26(21)32(20)27(33)19-37-28(34)24-18-23(11-12-25(24)29)38(35,36)31-15-13-30(14-16-31)22-8-3-2-4-9-22/h2-12,18,20H,13-17,19H2,1H3/t20-/m1/s1.
What are the key properties of [2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-chloro-5-(4-phenylpiperazin-1-yl)sulfonylbenzoate?
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-chloro-5-(4-phenylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 554.07 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-chloro-5-(4-phenylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 2365285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).