N-[(2R)-2-[6-chloro-5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]propyl]acetamide

C21H23ClN2O4S — CID 122697994

IUPACN-[(2R)-2-[6-chloro-5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]propyl]acetamide
SMILESCOc1cc2c([C@@H](C)CNC(C)=O)cn(S(=O)(=O)c3ccc(C)cc3)c2cc1Cl
InChIInChI=1S/C21H23ClN2O4S/c1-13-5-7-16(8-6-13)29(26,27)24-12-18(14(2)11-23-15(3)25)17-9-21(28-4)19(22)10-20(17)24/h5-10,12,14H,11H2,1-4H3,(H,23,25)/t14-/m0/s1
InChIKeyOKCSYPVPQOSOOX-AWEZNQCLSA-N
MW434.95 g/mol
LogP4.09
Rot. Bonds6

About N-[(2R)-2-[6-chloro-5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]propyl]acetamide

N-[(2R)-2-[6-chloro-5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]propyl]acetamide (PubChem CID 122697994) has the molecular formula C21H23ClN2O4S and a molecular weight of 434.95 g/mol. Its IUPAC name is N-[(2R)-2-[6-chloro-5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]propyl]acetamide.

Molecular Properties

Compound NameN-[(2R)-2-[6-chloro-5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]propyl]acetamide
PubChem CID122697994
Molecular FormulaC21H23ClN2O4S
Molecular Weight434.95 g/mol
Exact Mass434.11
IUPAC NameN-[(2R)-2-[6-chloro-5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]propyl]acetamide
SMILESCOc1cc2c([C@@H](C)CNC(C)=O)cn(S(=O)(=O)c3ccc(C)cc3)c2cc1Cl
InChIInChI=1S/C21H23ClN2O4S/c1-13-5-7-16(8-6-13)29(26,27)24-12-18(14(2)11-23-15(3)25)17-9-21(28-4)19(22)10-20(17)24/h5-10,12,14H,11H2,1-4H3,(H,23,25)/t14-/m0/s1
InChIKeyOKCSYPVPQOSOOX-AWEZNQCLSA-N
XLogP4.09
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[6-chloro-5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]propyl]acetamide?
The IUPAC name of N-[(2R)-2-[6-chloro-5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]propyl]acetamide (CID 122697994) is N-[(2R)-2-[6-chloro-5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]propyl]acetamide.
What is the SMILES notation for N-[(2R)-2-[6-chloro-5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]propyl]acetamide?
The canonical SMILES for N-[(2R)-2-[6-chloro-5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]propyl]acetamide is COc1cc2c([C@@H](C)CNC(C)=O)cn(S(=O)(=O)c3ccc(C)cc3)c2cc1Cl.
What is the InChIKey of N-[(2R)-2-[6-chloro-5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]propyl]acetamide?
The InChIKey is OKCSYPVPQOSOOX-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23ClN2O4S/c1-13-5-7-16(8-6-13)29(26,27)24-12-18(14(2)11-23-15(3)25)17-9-21(28-4)19(22)10-20(17)24/h5-10,12,14H,11H2,1-4H3,(H,23,25)/t14-/m0/s1.
What are the key properties of N-[(2R)-2-[6-chloro-5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]propyl]acetamide?
N-[(2R)-2-[6-chloro-5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]propyl]acetamide has a molecular weight of 434.95 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[6-chloro-5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]propyl]acetamide is sourced from PubChem (CID 122697994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).