methyl 5-methoxy-3-(2-methyl-3-oxobutyl)-2,3-dihydroindole-1-sulfonate

C15H21NO5S — CID 101194937

IUPACmethyl 5-methoxy-3-(2-methyl-3-oxobutyl)-2,3-dihydroindole-1-sulfonate
SMILESCOc1ccc2c(c1)C(CC(C)C(C)=O)CN2S(=O)(=O)OC
InChIInChI=1S/C15H21NO5S/c1-10(11(2)17)7-12-9-16(22(18,19)21-4)15-6-5-13(20-3)8-14(12)15/h5-6,8,10,12H,7,9H2,1-4H3
InChIKeyQWBLUPOVZWXJAM-UHFFFAOYSA-N
MW327.40 g/mol
LogP2.11
Rot. Bonds6

About methyl 5-methoxy-3-(2-methyl-3-oxobutyl)-2,3-dihydroindole-1-sulfonate

methyl 5-methoxy-3-(2-methyl-3-oxobutyl)-2,3-dihydroindole-1-sulfonate (PubChem CID 101194937) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is methyl 5-methoxy-3-(2-methyl-3-oxobutyl)-2,3-dihydroindole-1-sulfonate.

Molecular Properties

Compound Namemethyl 5-methoxy-3-(2-methyl-3-oxobutyl)-2,3-dihydroindole-1-sulfonate
PubChem CID101194937
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Namemethyl 5-methoxy-3-(2-methyl-3-oxobutyl)-2,3-dihydroindole-1-sulfonate
SMILESCOc1ccc2c(c1)C(CC(C)C(C)=O)CN2S(=O)(=O)OC
InChIInChI=1S/C15H21NO5S/c1-10(11(2)17)7-12-9-16(22(18,19)21-4)15-6-5-13(20-3)8-14(12)15/h5-6,8,10,12H,7,9H2,1-4H3
InChIKeyQWBLUPOVZWXJAM-UHFFFAOYSA-N
XLogP2.11
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]acetic acid
CID 70891893
3-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid
CID 70891868
2-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]-N,N-dimethylethanamine;oxalic acid
CID 21258539
3-[1-(4-fluorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid
CID 71031165
3-[1-(3,4-dichlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]-2,2-dimethylpropanoic acid
CID 70891855
methyl 3-[1-(3-chlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoate
CID 71036634
3-[5-methoxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid
CID 71177713
O-[(5-methoxy-1-propan-2-yl-2,3-dihydroindol-3-yl)methyl]hydroxylamine
CID 117202572
2-(5-methoxy-1-propan-2-yl-2,3-dihydroindol-3-yl)-N,N-dimethylethanamine
CID 169244252
3-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid
CID 117202458
3-[1-[4-[[4-(aminomethyl)phenyl]methoxy]phenyl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid
CID 70985443
3-[6-methoxy-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-3-yl]propanoic acid
CID 71031157

Frequently Asked Questions

What is the IUPAC name of methyl 5-methoxy-3-(2-methyl-3-oxobutyl)-2,3-dihydroindole-1-sulfonate?
The IUPAC name of methyl 5-methoxy-3-(2-methyl-3-oxobutyl)-2,3-dihydroindole-1-sulfonate (CID 101194937) is methyl 5-methoxy-3-(2-methyl-3-oxobutyl)-2,3-dihydroindole-1-sulfonate.
What is the SMILES notation for methyl 5-methoxy-3-(2-methyl-3-oxobutyl)-2,3-dihydroindole-1-sulfonate?
The canonical SMILES for methyl 5-methoxy-3-(2-methyl-3-oxobutyl)-2,3-dihydroindole-1-sulfonate is COc1ccc2c(c1)C(CC(C)C(C)=O)CN2S(=O)(=O)OC.
What is the InChIKey of methyl 5-methoxy-3-(2-methyl-3-oxobutyl)-2,3-dihydroindole-1-sulfonate?
The InChIKey is QWBLUPOVZWXJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-10(11(2)17)7-12-9-16(22(18,19)21-4)15-6-5-13(20-3)8-14(12)15/h5-6,8,10,12H,7,9H2,1-4H3.
What are the key properties of methyl 5-methoxy-3-(2-methyl-3-oxobutyl)-2,3-dihydroindole-1-sulfonate?
methyl 5-methoxy-3-(2-methyl-3-oxobutyl)-2,3-dihydroindole-1-sulfonate has a molecular weight of 327.40 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methoxy-3-(2-methyl-3-oxobutyl)-2,3-dihydroindole-1-sulfonate is sourced from PubChem (CID 101194937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).