N-[[(2S)-5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylsulfanylpropanamide

C21H21ClN2O2S — CID 42435015

IUPACN-[[(2S)-5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylsulfanylpropanamide
SMILESCSCCC(=O)NC[C@@H]1Cc2cc(Cl)cc(-c3ccc4[nH]ccc4c3)c2O1
InChIInChI=1S/C21H21ClN2O2S/c1-27-7-5-20(25)24-12-17-10-15-9-16(22)11-18(21(15)26-17)13-2-3-19-14(8-13)4-6-23-19/h2-4,6,8-9,11,17,23H,5,7,10,12H2,1H3,(H,24,25)/t17-/m0/s1
InChIKeyAXYLWJIVSBBCDN-KRWDZBQOSA-N
MW400.93 g/mol
LogP4.66
Rot. Bonds6

About N-[[(2S)-5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylsulfanylpropanamide

N-[[(2S)-5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylsulfanylpropanamide (PubChem CID 42435015) has the molecular formula C21H21ClN2O2S and a molecular weight of 400.93 g/mol. Its IUPAC name is N-[[(2S)-5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-[[(2S)-5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylsulfanylpropanamide
PubChem CID42435015
Molecular FormulaC21H21ClN2O2S
Molecular Weight400.93 g/mol
Exact Mass400.10
IUPAC NameN-[[(2S)-5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylsulfanylpropanamide
SMILESCSCCC(=O)NC[C@@H]1Cc2cc(Cl)cc(-c3ccc4[nH]ccc4c3)c2O1
InChIInChI=1S/C21H21ClN2O2S/c1-27-7-5-20(25)24-12-17-10-15-9-16(22)11-18(21(15)26-17)13-2-3-19-14(8-13)4-6-23-19/h2-4,6,8-9,11,17,23H,5,7,10,12H2,1H3,(H,24,25)/t17-/m0/s1
InChIKeyAXYLWJIVSBBCDN-KRWDZBQOSA-N
XLogP4.66
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.93
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylsulfanylpropanamide?
The IUPAC name of N-[[(2S)-5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylsulfanylpropanamide (CID 42435015) is N-[[(2S)-5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylsulfanylpropanamide.
What is the SMILES notation for N-[[(2S)-5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylsulfanylpropanamide?
The canonical SMILES for N-[[(2S)-5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylsulfanylpropanamide is CSCCC(=O)NC[C@@H]1Cc2cc(Cl)cc(-c3ccc4[nH]ccc4c3)c2O1.
What is the InChIKey of N-[[(2S)-5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylsulfanylpropanamide?
The InChIKey is AXYLWJIVSBBCDN-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21ClN2O2S/c1-27-7-5-20(25)24-12-17-10-15-9-16(22)11-18(21(15)26-17)13-2-3-19-14(8-13)4-6-23-19/h2-4,6,8-9,11,17,23H,5,7,10,12H2,1H3,(H,24,25)/t17-/m0/s1.
What are the key properties of N-[[(2S)-5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylsulfanylpropanamide?
N-[[(2S)-5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylsulfanylpropanamide has a molecular weight of 400.93 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylsulfanylpropanamide is sourced from PubChem (CID 42435015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).