[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methoxybenzoate

C29H30ClN3O6S — CID 98407160

IUPAC[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H](C)C(=O)N2CCc3ccccc32)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C29H30ClN3O6S/c1-20(28(34)33-13-12-21-6-3-4-9-25(21)33)39-29(35)22-10-11-26(38-2)27(18-22)40(36,37)32-16-14-31(15-17-32)24-8-5-7-23(30)19-24/h3-11,18-20H,12-17H2,1-2H3/t20-/m1/s1
InChIKeyDCGCROHTUWCCPH-HXUWFJFHSA-N
MW584.09 g/mol
LogP3.99
Rot. Bonds7

About [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methoxybenzoate

[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methoxybenzoate (PubChem CID 98407160) has the molecular formula C29H30ClN3O6S and a molecular weight of 584.09 g/mol. Its IUPAC name is [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methoxybenzoate
PubChem CID98407160
Molecular FormulaC29H30ClN3O6S
Molecular Weight584.09 g/mol
Exact Mass583.15
IUPAC Name[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H](C)C(=O)N2CCc3ccccc32)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C29H30ClN3O6S/c1-20(28(34)33-13-12-21-6-3-4-9-25(21)33)39-29(35)22-10-11-26(38-2)27(18-22)40(36,37)32-16-14-31(15-17-32)24-8-5-7-23(30)19-24/h3-11,18-20H,12-17H2,1-2H3/t20-/m1/s1
InChIKeyDCGCROHTUWCCPH-HXUWFJFHSA-N
XLogP3.99
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.09
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methoxybenzoate
CID 4844303
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 16537968
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7558649
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(cyclopropylsulfamoyl)benzoate
CID 27539092
[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 27045228
[3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(2,3-dihydroindol-1-yl)methanone
CID 26290539
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596225
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2,5-dichlorobenzoate
CID 2661564
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 2661530
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate
CID 51485336
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 7890652
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 16523585

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methoxybenzoate?
The IUPAC name of [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methoxybenzoate (CID 98407160) is [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methoxybenzoate.
What is the SMILES notation for [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methoxybenzoate?
The canonical SMILES for [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methoxybenzoate is COc1ccc(C(=O)O[C@H](C)C(=O)N2CCc3ccccc32)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methoxybenzoate?
The InChIKey is DCGCROHTUWCCPH-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H30ClN3O6S/c1-20(28(34)33-13-12-21-6-3-4-9-25(21)33)39-29(35)22-10-11-26(38-2)27(18-22)40(36,37)32-16-14-31(15-17-32)24-8-5-7-23(30)19-24/h3-11,18-20H,12-17H2,1-2H3/t20-/m1/s1.
What are the key properties of [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methoxybenzoate?
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methoxybenzoate has a molecular weight of 584.09 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methoxybenzoate is sourced from PubChem (CID 98407160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).