methyl 3-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]-(2-methylpropyl)amino]propanoate

C24H30N2O5S — CID 55890650

IUPACmethyl 3-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)C(=O)c1cccc(S(=O)(=O)N2c3ccccc3CC2C)c1
InChIInChI=1S/C24H30N2O5S/c1-17(2)16-25(13-12-23(27)31-4)24(28)20-9-7-10-21(15-20)32(29,30)26-18(3)14-19-8-5-6-11-22(19)26/h5-11,15,17-18H,12-14,16H2,1-4H3
InChIKeyZCFNLNNEJTVXNP-UHFFFAOYSA-N
MW458.58 g/mol
LogP3.49
Rot. Bonds8

About methyl 3-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]-(2-methylpropyl)amino]propanoate

methyl 3-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]-(2-methylpropyl)amino]propanoate (PubChem CID 55890650) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is methyl 3-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]-(2-methylpropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]-(2-methylpropyl)amino]propanoate
PubChem CID55890650
Molecular FormulaC24H30N2O5S
Molecular Weight458.58 g/mol
Exact Mass458.19
IUPAC Namemethyl 3-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)C(=O)c1cccc(S(=O)(=O)N2c3ccccc3CC2C)c1
InChIInChI=1S/C24H30N2O5S/c1-17(2)16-25(13-12-23(27)31-4)24(28)20-9-7-10-21(15-20)32(29,30)26-18(3)14-19-8-5-6-11-22(19)26/h5-11,15,17-18H,12-14,16H2,1-4H3
InChIKeyZCFNLNNEJTVXNP-UHFFFAOYSA-N
XLogP3.49
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]-(2-methylpropyl)amino]propanoate with MolForge

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Related Compounds

3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N,N-bis(prop-2-enyl)benzamide
CID 2344808
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 46626028
3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]-N-propylbenzamide
CID 109062095
N-[2-(4-methoxyphenyl)ethyl]-3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzamide
CID 4876869
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzamide
CID 46823673
[2-(diethylamino)-2-oxoethyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2539387
methyl 3-[benzoyl(2-methylpropyl)amino]propanoate
CID 60860018
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 42965395
N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzamide
CID 55509546
N'-[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 55455151
N-(1-hydroxybutan-2-yl)-3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzamide
CID 2997709
N-[(2S)-1-hydroxybutan-2-yl]-3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzamide
CID 6596823

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]-(2-methylpropyl)amino]propanoate?
The IUPAC name of methyl 3-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]-(2-methylpropyl)amino]propanoate (CID 55890650) is methyl 3-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]-(2-methylpropyl)amino]propanoate.
What is the SMILES notation for methyl 3-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]-(2-methylpropyl)amino]propanoate?
The canonical SMILES for methyl 3-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]-(2-methylpropyl)amino]propanoate is COC(=O)CCN(CC(C)C)C(=O)c1cccc(S(=O)(=O)N2c3ccccc3CC2C)c1.
What is the InChIKey of methyl 3-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]-(2-methylpropyl)amino]propanoate?
The InChIKey is ZCFNLNNEJTVXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5S/c1-17(2)16-25(13-12-23(27)31-4)24(28)20-9-7-10-21(15-20)32(29,30)26-18(3)14-19-8-5-6-11-22(19)26/h5-11,15,17-18H,12-14,16H2,1-4H3.
What are the key properties of methyl 3-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]-(2-methylpropyl)amino]propanoate?
methyl 3-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]-(2-methylpropyl)amino]propanoate has a molecular weight of 458.58 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]-(2-methylpropyl)amino]propanoate is sourced from PubChem (CID 55890650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).