methyl (3S)-1-(1-phenylpyrazol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylate

C19H17N3O4S — CID 170021848

IUPACmethyl (3S)-1-(1-phenylpyrazol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(S(=O)(=O)c2ccn(-c3ccccc3)n2)c2ccccc21
InChIInChI=1S/C19H17N3O4S/c1-26-19(23)16-13-22(17-10-6-5-9-15(16)17)27(24,25)18-11-12-21(20-18)14-7-3-2-4-8-14/h2-12,16H,13H2,1H3/t16-/m1/s1
InChIKeyLSPMVGKBKWXCSW-MRXNPFEDSA-N
MW383.43 g/mol
LogP2.34
Rot. Bonds4

About methyl (3S)-1-(1-phenylpyrazol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylate

methyl (3S)-1-(1-phenylpyrazol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylate (PubChem CID 170021848) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is methyl (3S)-1-(1-phenylpyrazol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-(1-phenylpyrazol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylate
PubChem CID170021848
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Namemethyl (3S)-1-(1-phenylpyrazol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(S(=O)(=O)c2ccn(-c3ccccc3)n2)c2ccccc21
InChIInChI=1S/C19H17N3O4S/c1-26-19(23)16-13-22(17-10-6-5-9-15(16)17)27(24,25)18-11-12-21(20-18)14-7-3-2-4-8-14/h2-12,16H,13H2,1H3/t16-/m1/s1
InChIKeyLSPMVGKBKWXCSW-MRXNPFEDSA-N
XLogP2.34
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-methylpyrazol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid
CID 166231449
methyl (3S)-1-cyclopropylsulfonyl-2,3-dihydroindole-3-carboxylate
CID 99816652
1-(1-methylpyrazol-3-yl)sulfonyl-3-propan-2-yl-2,3-dihydroindole
CID 136537139
methyl (2S)-1-(1-phenylpyrazole-3-carbonyl)-2,3-dihydroindole-2-carboxylate
CID 95345888
(3S)-1-(4-ethoxyphenyl)sulfonyl-2,3-dihydroindole-3-carboxylic acid
CID 95632088
(3S)-3-methoxy-1-pyridin-2-ylsulfonyl-2,3-dihydroindole
CID 138976936
methyl 4-[(3-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 60534669
1-methylsulfonyl-2,3-dihydroindole-3-carboxamide
CID 166050469
methyl (4R)-1-methyl-3,4-dihydro-2H-quinoline-4-carboxylate
CID 125044320
methyl (4R)-1-(2-phenyltriazole-4-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate
CID 97057176
1-[(6-chloro-3-pyridinyl)sulfonyl]-2,3-dihydroindole-3-carboxylic acid
CID 91643080
4-[[(3S)-3-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoic acid
CID 95578840

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-(1-phenylpyrazol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylate?
The IUPAC name of methyl (3S)-1-(1-phenylpyrazol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylate (CID 170021848) is methyl (3S)-1-(1-phenylpyrazol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-(1-phenylpyrazol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylate?
The canonical SMILES for methyl (3S)-1-(1-phenylpyrazol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylate is COC(=O)[C@@H]1CN(S(=O)(=O)c2ccn(-c3ccccc3)n2)c2ccccc21.
What is the InChIKey of methyl (3S)-1-(1-phenylpyrazol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylate?
The InChIKey is LSPMVGKBKWXCSW-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-26-19(23)16-13-22(17-10-6-5-9-15(16)17)27(24,25)18-11-12-21(20-18)14-7-3-2-4-8-14/h2-12,16H,13H2,1H3/t16-/m1/s1.
What are the key properties of methyl (3S)-1-(1-phenylpyrazol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylate?
methyl (3S)-1-(1-phenylpyrazol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylate has a molecular weight of 383.43 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-(1-phenylpyrazol-3-yl)sulfonyl-2,3-dihydroindole-3-carboxylate is sourced from PubChem (CID 170021848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).