methyl (2S)-2-[[5-chloro-1-(1-hydroxyethyl)-2,3-dihydroindol-6-yl]sulfonylamino]-3-phenylpropanoate

C20H23ClN2O5S — CID 145018732

IUPACmethyl (2S)-2-[[5-chloro-1-(1-hydroxyethyl)-2,3-dihydroindol-6-yl]sulfonylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc2c(cc1Cl)CCN2C(C)O
InChIInChI=1S/C20H23ClN2O5S/c1-13(24)23-9-8-15-11-16(21)19(12-18(15)23)29(26,27)22-17(20(25)28-2)10-14-6-4-3-5-7-14/h3-7,11-13,17,22,24H,8-10H2,1-2H3/t13?,17-/m0/s1
InChIKeyASZJICDRJHTADP-RUINGEJQSA-N
MW438.93 g/mol
LogP2.10
Rot. Bonds7

About methyl (2S)-2-[[5-chloro-1-(1-hydroxyethyl)-2,3-dihydroindol-6-yl]sulfonylamino]-3-phenylpropanoate

methyl (2S)-2-[[5-chloro-1-(1-hydroxyethyl)-2,3-dihydroindol-6-yl]sulfonylamino]-3-phenylpropanoate (PubChem CID 145018732) has the molecular formula C20H23ClN2O5S and a molecular weight of 438.93 g/mol. Its IUPAC name is methyl (2S)-2-[[5-chloro-1-(1-hydroxyethyl)-2,3-dihydroindol-6-yl]sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[5-chloro-1-(1-hydroxyethyl)-2,3-dihydroindol-6-yl]sulfonylamino]-3-phenylpropanoate
PubChem CID145018732
Molecular FormulaC20H23ClN2O5S
Molecular Weight438.93 g/mol
Exact Mass438.10
IUPAC Namemethyl (2S)-2-[[5-chloro-1-(1-hydroxyethyl)-2,3-dihydroindol-6-yl]sulfonylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc2c(cc1Cl)CCN2C(C)O
InChIInChI=1S/C20H23ClN2O5S/c1-13(24)23-9-8-15-11-16(21)19(12-18(15)23)29(26,27)22-17(20(25)28-2)10-14-6-4-3-5-7-14/h3-7,11-13,17,22,24H,8-10H2,1-2H3/t13?,17-/m0/s1
InChIKeyASZJICDRJHTADP-RUINGEJQSA-N
XLogP2.10
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.93
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[5-chloro-1-(1-hydroxyethyl)-2,3-dihydroindol-6-yl]sulfonylamino]-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]-3-phenylpropanoate
CID 118906193
methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 5013903
methyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3673321
methyl (2S)-2-[(2-iodylphenyl)sulfonylamino]-3-phenylpropanoate
CID 101343894
methyl 2-[(2,4-difluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3825540
methyl (2S)-2-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 45479958
methyl 2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoate
CID 3837922
methyl 3-(4-chlorophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoate
CID 3876135
2,5-dichloro-N-[(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 94862795
ethyl 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-3-phenylpropanoate
CID 3406154
methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 2496939
methyl 2-(4-chlorobutylsulfonylamino)-3-phenylpropanoate
CID 116815015

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[5-chloro-1-(1-hydroxyethyl)-2,3-dihydroindol-6-yl]sulfonylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[5-chloro-1-(1-hydroxyethyl)-2,3-dihydroindol-6-yl]sulfonylamino]-3-phenylpropanoate (CID 145018732) is methyl (2S)-2-[[5-chloro-1-(1-hydroxyethyl)-2,3-dihydroindol-6-yl]sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[5-chloro-1-(1-hydroxyethyl)-2,3-dihydroindol-6-yl]sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[5-chloro-1-(1-hydroxyethyl)-2,3-dihydroindol-6-yl]sulfonylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc2c(cc1Cl)CCN2C(C)O.
What is the InChIKey of methyl (2S)-2-[[5-chloro-1-(1-hydroxyethyl)-2,3-dihydroindol-6-yl]sulfonylamino]-3-phenylpropanoate?
The InChIKey is ASZJICDRJHTADP-RUINGEJQSA-N. The full InChI is InChI=1S/C20H23ClN2O5S/c1-13(24)23-9-8-15-11-16(21)19(12-18(15)23)29(26,27)22-17(20(25)28-2)10-14-6-4-3-5-7-14/h3-7,11-13,17,22,24H,8-10H2,1-2H3/t13?,17-/m0/s1.
What are the key properties of methyl (2S)-2-[[5-chloro-1-(1-hydroxyethyl)-2,3-dihydroindol-6-yl]sulfonylamino]-3-phenylpropanoate?
methyl (2S)-2-[[5-chloro-1-(1-hydroxyethyl)-2,3-dihydroindol-6-yl]sulfonylamino]-3-phenylpropanoate has a molecular weight of 438.93 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[5-chloro-1-(1-hydroxyethyl)-2,3-dihydroindol-6-yl]sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 145018732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).