N-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-2-propan-2-ylsulfonylpropanamide

C22H28N2O3S — CID 55965309

IUPACN-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-2-propan-2-ylsulfonylpropanamide
SMILESCC(C)S(=O)(=O)C(C)C(=O)NCc1ccc(CN2CCc3ccccc32)cc1
InChIInChI=1S/C22H28N2O3S/c1-16(2)28(26,27)17(3)22(25)23-14-18-8-10-19(11-9-18)15-24-13-12-20-6-4-5-7-21(20)24/h4-11,16-17H,12-15H2,1-3H3,(H,23,25)
InChIKeyPUXWLWDNUCEQLT-UHFFFAOYSA-N
MW400.54 g/mol
LogP3.08
Rot. Bonds7

About N-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-2-propan-2-ylsulfonylpropanamide

N-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-2-propan-2-ylsulfonylpropanamide (PubChem CID 55965309) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is N-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-2-propan-2-ylsulfonylpropanamide.

Molecular Properties

Compound NameN-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-2-propan-2-ylsulfonylpropanamide
PubChem CID55965309
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC NameN-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-2-propan-2-ylsulfonylpropanamide
SMILESCC(C)S(=O)(=O)C(C)C(=O)NCc1ccc(CN2CCc3ccccc32)cc1
InChIInChI=1S/C22H28N2O3S/c1-16(2)28(26,27)17(3)22(25)23-14-18-8-10-19(11-9-18)15-24-13-12-20-6-4-5-7-21(20)24/h4-11,16-17H,12-15H2,1-3H3,(H,23,25)
InChIKeyPUXWLWDNUCEQLT-UHFFFAOYSA-N
XLogP3.08
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-2-ethoxypropanamide
CID 52608840
2-chloro-N-[1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methylamino]-1-oxopropan-2-yl]benzamide
CID 46461248
N-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 55675974
N-[1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methylamino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 46447030
N-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-2-[(4-methylphenyl)methylcarbamoylamino]acetamide
CID 55678782
methyl 4-(2,3-dihydroindol-1-ylmethyl)benzoate
CID 6473082
(2R)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-propan-2-ylsulfonylpropanamide
CID 94670013
N-(2,6-diethylphenyl)-4-(2,3-dihydroindol-1-ylmethyl)benzamide
CID 30394647
N-[(4-chlorophenyl)methyl]-2-(2,3-dihydroindol-1-yl)acetamide
CID 2654337
4-amino-N-[4-(2,3-dihydroindol-1-ylmethyl)phenyl]pentanamide
CID 120565087
tert-butyl N-[4-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]carbamate
CID 52585740
N-[2-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methylamino]-2-oxoethyl]furan-2-carboxamide
CID 39046356

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-2-propan-2-ylsulfonylpropanamide?
The IUPAC name of N-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-2-propan-2-ylsulfonylpropanamide (CID 55965309) is N-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-2-propan-2-ylsulfonylpropanamide.
What is the SMILES notation for N-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-2-propan-2-ylsulfonylpropanamide?
The canonical SMILES for N-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-2-propan-2-ylsulfonylpropanamide is CC(C)S(=O)(=O)C(C)C(=O)NCc1ccc(CN2CCc3ccccc32)cc1.
What is the InChIKey of N-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-2-propan-2-ylsulfonylpropanamide?
The InChIKey is PUXWLWDNUCEQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-16(2)28(26,27)17(3)22(25)23-14-18-8-10-19(11-9-18)15-24-13-12-20-6-4-5-7-21(20)24/h4-11,16-17H,12-15H2,1-3H3,(H,23,25).
What are the key properties of N-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-2-propan-2-ylsulfonylpropanamide?
N-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-2-propan-2-ylsulfonylpropanamide has a molecular weight of 400.54 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-2-propan-2-ylsulfonylpropanamide is sourced from PubChem (CID 55965309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).