3-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]-N-[[4-(dimethylamino)phenyl]methyl]propanamide

C23H30N4O4S — CID 92504991

IUPAC3-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]-N-[[4-(dimethylamino)phenyl]methyl]propanamide
SMILESCC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)NCc3ccc(N(C)C)cc3)cc2C[C@H]1C
InChIInChI=1S/C23H30N4O4S/c1-16-13-19-14-21(9-10-22(19)27(16)17(2)28)32(30,31)25-12-11-23(29)24-15-18-5-7-20(8-6-18)26(3)4/h5-10,14,16,25H,11-13,15H2,1-4H3,(H,24,29)/t16-/m1/s1
InChIKeyGFBZCJYNXQQMGJ-MRXNPFEDSA-N
MW458.58 g/mol
LogP2.03
Rot. Bonds8

About 3-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]-N-[[4-(dimethylamino)phenyl]methyl]propanamide

3-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]-N-[[4-(dimethylamino)phenyl]methyl]propanamide (PubChem CID 92504991) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is 3-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]-N-[[4-(dimethylamino)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]-N-[[4-(dimethylamino)phenyl]methyl]propanamide
PubChem CID92504991
Molecular FormulaC23H30N4O4S
Molecular Weight458.58 g/mol
Exact Mass458.20
IUPAC Name3-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]-N-[[4-(dimethylamino)phenyl]methyl]propanamide
SMILESCC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)NCc3ccc(N(C)C)cc3)cc2C[C@H]1C
InChIInChI=1S/C23H30N4O4S/c1-16-13-19-14-21(9-10-22(19)27(16)17(2)28)32(30,31)25-12-11-23(29)24-15-18-5-7-20(8-6-18)26(3)4/h5-10,14,16,25H,11-13,15H2,1-4H3,(H,24,29)/t16-/m1/s1
InChIKeyGFBZCJYNXQQMGJ-MRXNPFEDSA-N
XLogP2.03
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]-N-[(4-methylphenyl)methyl]propanamide
CID 92687837
3-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]-N-(furan-2-ylmethyl)propanamide
CID 92687907
3-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]-N-(2-phenylethyl)propanamide
CID 92687862
(2R)-1-acetyl-N-benzyl-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 41098800
3-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 92687792
N-(1,3-benzodioxol-5-ylmethyl)-3-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]propanamide
CID 46274896
3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(4-acetylphenyl)propanamide
CID 46274810
3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-cyclohexyl-N-methylpropanamide
CID 24793666
3-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]-N-(3-ethylphenyl)propanamide
CID 92687871
1-acetyl-2-methyl-N-(2-phenylethyl)-2,3-dihydroindole-5-sulfonamide
CID 15991770
3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(3-chloro-4-methylphenyl)propanamide
CID 24791899
3-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]-N-(1,3-thiazol-2-yl)propanamide
CID 92687784

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]-N-[[4-(dimethylamino)phenyl]methyl]propanamide?
The IUPAC name of 3-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]-N-[[4-(dimethylamino)phenyl]methyl]propanamide (CID 92504991) is 3-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]-N-[[4-(dimethylamino)phenyl]methyl]propanamide.
What is the SMILES notation for 3-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]-N-[[4-(dimethylamino)phenyl]methyl]propanamide?
The canonical SMILES for 3-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]-N-[[4-(dimethylamino)phenyl]methyl]propanamide is CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)NCc3ccc(N(C)C)cc3)cc2C[C@H]1C.
What is the InChIKey of 3-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]-N-[[4-(dimethylamino)phenyl]methyl]propanamide?
The InChIKey is GFBZCJYNXQQMGJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H30N4O4S/c1-16-13-19-14-21(9-10-22(19)27(16)17(2)28)32(30,31)25-12-11-23(29)24-15-18-5-7-20(8-6-18)26(3)4/h5-10,14,16,25H,11-13,15H2,1-4H3,(H,24,29)/t16-/m1/s1.
What are the key properties of 3-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]-N-[[4-(dimethylamino)phenyl]methyl]propanamide?
3-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]-N-[[4-(dimethylamino)phenyl]methyl]propanamide has a molecular weight of 458.58 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]-N-[[4-(dimethylamino)phenyl]methyl]propanamide is sourced from PubChem (CID 92504991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).