methyl 1-[3-(4-chlorophenyl)sulfonylpropanoyl]-2,3-dihydroindole-2-carboxylate

C19H18ClNO5S — CID 56556785

IUPACmethyl 1-[3-(4-chlorophenyl)sulfonylpropanoyl]-2,3-dihydroindole-2-carboxylate
SMILESCOC(=O)C1Cc2ccccc2N1C(=O)CCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClNO5S/c1-26-19(23)17-12-13-4-2-3-5-16(13)21(17)18(22)10-11-27(24,25)15-8-6-14(20)7-9-15/h2-9,17H,10-12H2,1H3
InChIKeyNBKGUGAUWAYDJE-UHFFFAOYSA-N
MW407.88 g/mol
LogP2.63
Rot. Bonds5

About methyl 1-[3-(4-chlorophenyl)sulfonylpropanoyl]-2,3-dihydroindole-2-carboxylate

methyl 1-[3-(4-chlorophenyl)sulfonylpropanoyl]-2,3-dihydroindole-2-carboxylate (PubChem CID 56556785) has the molecular formula C19H18ClNO5S and a molecular weight of 407.88 g/mol. Its IUPAC name is methyl 1-[3-(4-chlorophenyl)sulfonylpropanoyl]-2,3-dihydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(4-chlorophenyl)sulfonylpropanoyl]-2,3-dihydroindole-2-carboxylate
PubChem CID56556785
Molecular FormulaC19H18ClNO5S
Molecular Weight407.88 g/mol
Exact Mass407.06
IUPAC Namemethyl 1-[3-(4-chlorophenyl)sulfonylpropanoyl]-2,3-dihydroindole-2-carboxylate
SMILESCOC(=O)C1Cc2ccccc2N1C(=O)CCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClNO5S/c1-26-19(23)17-12-13-4-2-3-5-16(13)21(17)18(22)10-11-27(24,25)15-8-6-14(20)7-9-15/h2-9,17H,10-12H2,1H3
InChIKeyNBKGUGAUWAYDJE-UHFFFAOYSA-N
XLogP2.63
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylate;hydrate
CID 86585807
methyl 1-[4-(2-methylphenoxy)butanoyl]-2,3-dihydroindole-2-carboxylate
CID 56548494
methyl (3R)-2-(3-naphthalen-2-ylsulfonylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 51392411
methyl 1-(3,4-dichlorophenyl)sulfonyl-2,3-dihydroindole-2-carboxylate
CID 66755963
methyl 1-[2-[(4-cyanophenyl)sulfonyl-methylamino]acetyl]-2,3-dihydroindole-2-carboxylate
CID 56548240
methyl (2R)-1-[2-(4-bromophenoxy)acetyl]-2,3-dihydroindole-2-carboxylate
CID 52504702
1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate
CID 7169783
methyl 1-(4-hydroxyphenyl)sulfonyl-2,3-dihydroindole-2-carboxylate
CID 67437069
methyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydroindole-2-carboxylate
CID 56801777
methyl (2R)-1-(4-methoxycarbonylbenzoyl)-2,3-dihydroindole-2-carboxylate
CID 95593895
1-(3-aminopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 78967661
3-(4-chlorophenyl)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 100589425

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(4-chlorophenyl)sulfonylpropanoyl]-2,3-dihydroindole-2-carboxylate?
The IUPAC name of methyl 1-[3-(4-chlorophenyl)sulfonylpropanoyl]-2,3-dihydroindole-2-carboxylate (CID 56556785) is methyl 1-[3-(4-chlorophenyl)sulfonylpropanoyl]-2,3-dihydroindole-2-carboxylate.
What is the SMILES notation for methyl 1-[3-(4-chlorophenyl)sulfonylpropanoyl]-2,3-dihydroindole-2-carboxylate?
The canonical SMILES for methyl 1-[3-(4-chlorophenyl)sulfonylpropanoyl]-2,3-dihydroindole-2-carboxylate is COC(=O)C1Cc2ccccc2N1C(=O)CCS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 1-[3-(4-chlorophenyl)sulfonylpropanoyl]-2,3-dihydroindole-2-carboxylate?
The InChIKey is NBKGUGAUWAYDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO5S/c1-26-19(23)17-12-13-4-2-3-5-16(13)21(17)18(22)10-11-27(24,25)15-8-6-14(20)7-9-15/h2-9,17H,10-12H2,1H3.
What are the key properties of methyl 1-[3-(4-chlorophenyl)sulfonylpropanoyl]-2,3-dihydroindole-2-carboxylate?
methyl 1-[3-(4-chlorophenyl)sulfonylpropanoyl]-2,3-dihydroindole-2-carboxylate has a molecular weight of 407.88 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(4-chlorophenyl)sulfonylpropanoyl]-2,3-dihydroindole-2-carboxylate is sourced from PubChem (CID 56556785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).