(3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide

C25H30BrN3O4S — CID 98193957

IUPAC(3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
SMILESCCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)N[C@@H](C)c4ccccc4)C3)c21
InChIInChI=1S/C25H30BrN3O4S/c1-3-23(30)29-13-11-19-14-21(26)15-22(24(19)29)34(32,33)28-12-7-10-20(16-28)25(31)27-17(2)18-8-5-4-6-9-18/h4-6,8-9,14-15,17,20H,3,7,10-13,16H2,1-2H3,(H,27,31)/t17-,20+/m0/s1
InChIKeyJMPHGFWXOOLZGE-FXAWDEMLSA-N
MW548.50 g/mol
LogP4.03
Rot. Bonds6

About (3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide

(3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide (PubChem CID 98193957) has the molecular formula C25H30BrN3O4S and a molecular weight of 548.50 g/mol. Its IUPAC name is (3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
PubChem CID98193957
Molecular FormulaC25H30BrN3O4S
Molecular Weight548.50 g/mol
Exact Mass547.11
IUPAC Name(3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
SMILESCCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)N[C@@H](C)c4ccccc4)C3)c21
InChIInChI=1S/C25H30BrN3O4S/c1-3-23(30)29-13-11-19-14-21(26)15-22(24(19)29)34(32,33)28-12-7-10-20(16-28)25(31)27-17(2)18-8-5-4-6-9-18/h4-6,8-9,14-15,17,20H,3,7,10-13,16H2,1-2H3,(H,27,31)/t17-,20+/m0/s1
InChIKeyJMPHGFWXOOLZGE-FXAWDEMLSA-N
XLogP4.03
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.50
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 100633858
(3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 100633839
(3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(2-methylphenyl)piperidine-3-carboxamide
CID 94850569
1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperidine-3-carboxamide
CID 15994267
(3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-3-carboxamide
CID 98193982
1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(3-chloro-2-methylphenyl)piperidine-3-carboxamide
CID 15989448
(3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(3,4-difluorophenyl)piperidine-3-carboxamide
CID 98193996
(3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-3-carboxamide
CID 98194045
1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(2,4-dimethoxyphenyl)piperidine-3-carboxamide
CID 15989418
(3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]piperidine-3-carboxamide
CID 129419698
1-[5-bromo-7-[(3R)-3-[(2R)-2-ethylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one
CID 98193889
1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-ethyl-N-(4-fluorophenyl)piperidine-3-carboxamide
CID 15996203

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide (CID 98193957) is (3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide is CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)N[C@@H](C)c4ccccc4)C3)c21.
What is the InChIKey of (3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide?
The InChIKey is JMPHGFWXOOLZGE-FXAWDEMLSA-N. The full InChI is InChI=1S/C25H30BrN3O4S/c1-3-23(30)29-13-11-19-14-21(26)15-22(24(19)29)34(32,33)28-12-7-10-20(16-28)25(31)27-17(2)18-8-5-4-6-9-18/h4-6,8-9,14-15,17,20H,3,7,10-13,16H2,1-2H3,(H,27,31)/t17-,20+/m0/s1.
What are the key properties of (3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide?
(3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide has a molecular weight of 548.50 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide is sourced from PubChem (CID 98193957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).