(3R)-5-[4-(2,3-dihydroindol-1-ylsulfonyl)anilino]-3-methyl-5-oxopentanoic acid

C20H22N2O5S — CID 27522470

IUPAC(3R)-5-[4-(2,3-dihydroindol-1-ylsulfonyl)anilino]-3-methyl-5-oxopentanoic acid
SMILESC[C@@H](CC(=O)O)CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C20H22N2O5S/c1-14(13-20(24)25)12-19(23)21-16-6-8-17(9-7-16)28(26,27)22-11-10-15-4-2-3-5-18(15)22/h2-9,14H,10-13H2,1H3,(H,21,23)(H,24,25)/t14-/m1/s1
InChIKeyRBTGLBVYSJLRQL-CQSZACIVSA-N
MW402.47 g/mol
LogP2.88
Rot. Bonds7

About (3R)-5-[4-(2,3-dihydroindol-1-ylsulfonyl)anilino]-3-methyl-5-oxopentanoic acid

(3R)-5-[4-(2,3-dihydroindol-1-ylsulfonyl)anilino]-3-methyl-5-oxopentanoic acid (PubChem CID 27522470) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is (3R)-5-[4-(2,3-dihydroindol-1-ylsulfonyl)anilino]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name(3R)-5-[4-(2,3-dihydroindol-1-ylsulfonyl)anilino]-3-methyl-5-oxopentanoic acid
PubChem CID27522470
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name(3R)-5-[4-(2,3-dihydroindol-1-ylsulfonyl)anilino]-3-methyl-5-oxopentanoic acid
SMILESC[C@@H](CC(=O)O)CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C20H22N2O5S/c1-14(13-20(24)25)12-19(23)21-16-6-8-17(9-7-16)28(26,27)22-11-10-15-4-2-3-5-18(15)22/h2-9,14H,10-13H2,1H3,(H,21,23)(H,24,25)/t14-/m1/s1
InChIKeyRBTGLBVYSJLRQL-CQSZACIVSA-N
XLogP2.88
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]acetamide
CID 720099
1-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3-phenylurea
CID 1150802
2-[4-(2,3-dihydroindol-1-ylsulfonyl)phenoxy]-N-phenylacetamide
CID 4305979
4-(2,3-dihydroindol-1-ylsulfonyl)-N-methylaniline
CID 43332089
1-[4-[(2R)-butan-2-yl]phenyl]-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]thiourea
CID 29057476
2-(4-tert-butylphenoxy)-N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]acetamide
CID 1013636
N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-4-phenylbenzamide
CID 1010301
N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-4-(2-methylpropoxy)benzamide
CID 4937060
4-(2,3-dihydroindol-1-ylsulfonyl)benzoic acid
CID 856543
(2S)-N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-2-(2-methylphenoxy)propanamide
CID 42505329
2-(2-chlorophenoxy)-N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]propanamide
CID 4932003
2-(2-bromo-4-butan-2-ylphenoxy)-N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]acetamide
CID 17189506

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[4-(2,3-dihydroindol-1-ylsulfonyl)anilino]-3-methyl-5-oxopentanoic acid?
The IUPAC name of (3R)-5-[4-(2,3-dihydroindol-1-ylsulfonyl)anilino]-3-methyl-5-oxopentanoic acid (CID 27522470) is (3R)-5-[4-(2,3-dihydroindol-1-ylsulfonyl)anilino]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for (3R)-5-[4-(2,3-dihydroindol-1-ylsulfonyl)anilino]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for (3R)-5-[4-(2,3-dihydroindol-1-ylsulfonyl)anilino]-3-methyl-5-oxopentanoic acid is C[C@@H](CC(=O)O)CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1.
What is the InChIKey of (3R)-5-[4-(2,3-dihydroindol-1-ylsulfonyl)anilino]-3-methyl-5-oxopentanoic acid?
The InChIKey is RBTGLBVYSJLRQL-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-14(13-20(24)25)12-19(23)21-16-6-8-17(9-7-16)28(26,27)22-11-10-15-4-2-3-5-18(15)22/h2-9,14H,10-13H2,1H3,(H,21,23)(H,24,25)/t14-/m1/s1.
What are the key properties of (3R)-5-[4-(2,3-dihydroindol-1-ylsulfonyl)anilino]-3-methyl-5-oxopentanoic acid?
(3R)-5-[4-(2,3-dihydroindol-1-ylsulfonyl)anilino]-3-methyl-5-oxopentanoic acid has a molecular weight of 402.47 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[4-(2,3-dihydroindol-1-ylsulfonyl)anilino]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 27522470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).