3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-(2,4-dimethylphenyl)propanoic acid

C22H26N2O5S — CID 46282650

IUPAC3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-(2,4-dimethylphenyl)propanoic acid
SMILESCC(=O)N1c2ccc(S(=O)(=O)NC(CC(=O)O)c3ccc(C)cc3C)cc2CC1C
InChIInChI=1S/C22H26N2O5S/c1-13-5-7-19(14(2)9-13)20(12-22(26)27)23-30(28,29)18-6-8-21-17(11-18)10-15(3)24(21)16(4)25/h5-9,11,15,20,23H,10,12H2,1-4H3,(H,26,27)
InChIKeyQCPBRWNBESXNBW-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.10
Rot. Bonds6

About 3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-(2,4-dimethylphenyl)propanoic acid

3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-(2,4-dimethylphenyl)propanoic acid (PubChem CID 46282650) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is 3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-(2,4-dimethylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-(2,4-dimethylphenyl)propanoic acid
PubChem CID46282650
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-(2,4-dimethylphenyl)propanoic acid
SMILESCC(=O)N1c2ccc(S(=O)(=O)NC(CC(=O)O)c3ccc(C)cc3C)cc2CC1C
InChIInChI=1S/C22H26N2O5S/c1-13-5-7-19(14(2)9-13)20(12-22(26)27)23-30(28,29)18-6-8-21-17(11-18)10-15(3)24(21)16(4)25/h5-9,11,15,20,23H,10,12H2,1-4H3,(H,26,27)
InChIKeyQCPBRWNBESXNBW-UHFFFAOYSA-N
XLogP3.10
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-(4-bromophenyl)propanoic acid
CID 24789979
1-(2,5-dimethyl-2,3-dihydroindol-1-yl)ethanone
CID 170151207
1-acetyl-N-(1-amino-4-methylpentan-2-yl)-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 119983377
(2R)-1-acetyl-N-benzyl-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 41098800
(2S)-1-acetyl-N-(3,4-dimethylphenyl)-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 40637750
(2R)-1-acetyl-N-(3,4-dimethylphenyl)-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 40637751
1-acetyl-N-(2-amino-1-cyclohexylethyl)-2-methyl-2,3-dihydroindole-5-sulfonamide;hydrochloride
CID 119983821
1-acetyl-2-methyl-N-(2-phenylethyl)-2,3-dihydroindole-5-sulfonamide
CID 15991770
1-acetyl-N-(1-aminohexan-2-yl)-2-methyl-2,3-dihydroindole-5-sulfonamide;hydrochloride
CID 119993278
1-acetyl-2-methyl-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2,3-dihydroindole-5-sulfonamide
CID 46970597
(2S)-1-acetyl-N-[(1R)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 51594645
3-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]-N-[(4-methylphenyl)methyl]propanamide
CID 92687837

Frequently Asked Questions

What is the IUPAC name of 3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-(2,4-dimethylphenyl)propanoic acid?
The IUPAC name of 3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-(2,4-dimethylphenyl)propanoic acid (CID 46282650) is 3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-(2,4-dimethylphenyl)propanoic acid.
What is the SMILES notation for 3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-(2,4-dimethylphenyl)propanoic acid?
The canonical SMILES for 3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-(2,4-dimethylphenyl)propanoic acid is CC(=O)N1c2ccc(S(=O)(=O)NC(CC(=O)O)c3ccc(C)cc3C)cc2CC1C.
What is the InChIKey of 3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-(2,4-dimethylphenyl)propanoic acid?
The InChIKey is QCPBRWNBESXNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-13-5-7-19(14(2)9-13)20(12-22(26)27)23-30(28,29)18-6-8-21-17(11-18)10-15(3)24(21)16(4)25/h5-9,11,15,20,23H,10,12H2,1-4H3,(H,26,27).
What are the key properties of 3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-(2,4-dimethylphenyl)propanoic acid?
3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-(2,4-dimethylphenyl)propanoic acid has a molecular weight of 430.53 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-(2,4-dimethylphenyl)propanoic acid is sourced from PubChem (CID 46282650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).