(3S)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,5-dimethylphenyl)butanamide

C24H28N2O4S — CID 92708697

IUPAC(3S)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,5-dimethylphenyl)butanamide
SMILESCc1cc(C)cc(NC(=O)C[C@H](C)S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)c1
InChIInChI=1S/C24H28N2O4S/c1-15-10-16(2)12-20(11-15)25-23(27)13-17(3)31(29,30)21-6-7-22-19(14-21)8-9-26(22)24(28)18-4-5-18/h6-7,10-12,14,17-18H,4-5,8-9,13H2,1-3H3,(H,25,27)/t17-/m0/s1
InChIKeyVTJVXHDEFXBOID-KRWDZBQOSA-N
MW440.57 g/mol
LogP3.79
Rot. Bonds6

About (3S)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,5-dimethylphenyl)butanamide

(3S)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,5-dimethylphenyl)butanamide (PubChem CID 92708697) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is (3S)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,5-dimethylphenyl)butanamide.

Molecular Properties

Compound Name(3S)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,5-dimethylphenyl)butanamide
PubChem CID92708697
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name(3S)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,5-dimethylphenyl)butanamide
SMILESCc1cc(C)cc(NC(=O)C[C@H](C)S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)c1
InChIInChI=1S/C24H28N2O4S/c1-15-10-16(2)12-20(11-15)25-23(27)13-17(3)31(29,30)21-6-7-22-19(14-21)8-9-26(22)24(28)18-4-5-18/h6-7,10-12,14,17-18H,4-5,8-9,13H2,1-3H3,(H,25,27)/t17-/m0/s1
InChIKeyVTJVXHDEFXBOID-KRWDZBQOSA-N
XLogP3.79
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(2-chloro-4-fluorophenyl)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]butanamide
CID 92708715
(3S)-N-cyclooctyl-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]butanamide
CID 92708682
(3R)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-(2-methylbutan-2-yl)butanamide
CID 92708703
(3R)-N-(4-acetamidophenyl)-3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]butanamide
CID 92742849
3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-N-(4-methoxyphenyl)butanamide
CID 20914857
(3R)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-(thiophen-2-ylmethyl)butanamide
CID 92708708
(3R)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-[(3-methoxyphenyl)methyl]butanamide
CID 92708699
3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-N-(3-fluoro-4-methylphenyl)butanamide
CID 20914890
3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-N-(2-chlorophenyl)butanamide
CID 46276882
1-(cyclopropanecarbonyl)-N-(3,5-dimethylphenyl)-2,3-dihydroindole-5-carboxamide
CID 53080907
3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-ethyl-N-phenylbutanamide
CID 20950710
3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-N-(3-chloro-4-fluorophenyl)butanamide
CID 46276873

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,5-dimethylphenyl)butanamide?
The IUPAC name of (3S)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,5-dimethylphenyl)butanamide (CID 92708697) is (3S)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,5-dimethylphenyl)butanamide.
What is the SMILES notation for (3S)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,5-dimethylphenyl)butanamide?
The canonical SMILES for (3S)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,5-dimethylphenyl)butanamide is Cc1cc(C)cc(NC(=O)C[C@H](C)S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)c1.
What is the InChIKey of (3S)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,5-dimethylphenyl)butanamide?
The InChIKey is VTJVXHDEFXBOID-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-15-10-16(2)12-20(11-15)25-23(27)13-17(3)31(29,30)21-6-7-22-19(14-21)8-9-26(22)24(28)18-4-5-18/h6-7,10-12,14,17-18H,4-5,8-9,13H2,1-3H3,(H,25,27)/t17-/m0/s1.
What are the key properties of (3S)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,5-dimethylphenyl)butanamide?
(3S)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,5-dimethylphenyl)butanamide has a molecular weight of 440.57 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,5-dimethylphenyl)butanamide is sourced from PubChem (CID 92708697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).