1-acetyl-4-[4-[(1R)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpiperidine-4-carboxylic acid

C27H29Cl2N3O6S — CID 142427665

IUPAC1-acetyl-4-[4-[(1R)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpiperidine-4-carboxylic acid
SMILESCC(=O)N1CCC(C(=O)O)(S(=O)(=O)c2ccc([C@@H](C)NC(=O)c3cc4c(Cl)c(Cl)c(C)cc4n3C)cc2)CC1
InChIInChI=1S/C27H29Cl2N3O6S/c1-15-13-21-20(24(29)23(15)28)14-22(31(21)4)25(34)30-16(2)18-5-7-19(8-6-18)39(37,38)27(26(35)36)9-11-32(12-10-27)17(3)33/h5-8,13-14,16H,9-12H2,1-4H3,(H,30,34)(H,35,36)/t16-/m1/s1
InChIKeyWRUQNUHJZNKZOS-MRXNPFEDSA-N
MW594.52 g/mol
LogP4.52
Rot. Bonds6

About 1-acetyl-4-[4-[(1R)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpiperidine-4-carboxylic acid

1-acetyl-4-[4-[(1R)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpiperidine-4-carboxylic acid (PubChem CID 142427665) has the molecular formula C27H29Cl2N3O6S and a molecular weight of 594.52 g/mol. Its IUPAC name is 1-acetyl-4-[4-[(1R)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-acetyl-4-[4-[(1R)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpiperidine-4-carboxylic acid
PubChem CID142427665
Molecular FormulaC27H29Cl2N3O6S
Molecular Weight594.52 g/mol
Exact Mass593.12
IUPAC Name1-acetyl-4-[4-[(1R)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpiperidine-4-carboxylic acid
SMILESCC(=O)N1CCC(C(=O)O)(S(=O)(=O)c2ccc([C@@H](C)NC(=O)c3cc4c(Cl)c(Cl)c(C)cc4n3C)cc2)CC1
InChIInChI=1S/C27H29Cl2N3O6S/c1-15-13-21-20(24(29)23(15)28)14-22(31(21)4)25(34)30-16(2)18-5-7-19(8-6-18)39(37,38)27(26(35)36)9-11-32(12-10-27)17(3)33/h5-8,13-14,16H,9-12H2,1-4H3,(H,30,34)(H,35,36)/t16-/m1/s1
InChIKeyWRUQNUHJZNKZOS-MRXNPFEDSA-N
XLogP4.52
TPSA125.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.52
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-[4-[(1R)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-acetyl-4-[4-[(1R)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpiperidine-4-carboxylic acid (CID 142427665) is 1-acetyl-4-[4-[(1R)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-acetyl-4-[4-[(1R)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-acetyl-4-[4-[(1R)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpiperidine-4-carboxylic acid is CC(=O)N1CCC(C(=O)O)(S(=O)(=O)c2ccc([C@@H](C)NC(=O)c3cc4c(Cl)c(Cl)c(C)cc4n3C)cc2)CC1.
What is the InChIKey of 1-acetyl-4-[4-[(1R)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpiperidine-4-carboxylic acid?
The InChIKey is WRUQNUHJZNKZOS-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H29Cl2N3O6S/c1-15-13-21-20(24(29)23(15)28)14-22(31(21)4)25(34)30-16(2)18-5-7-19(8-6-18)39(37,38)27(26(35)36)9-11-32(12-10-27)17(3)33/h5-8,13-14,16H,9-12H2,1-4H3,(H,30,34)(H,35,36)/t16-/m1/s1.
What are the key properties of 1-acetyl-4-[4-[(1R)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpiperidine-4-carboxylic acid?
1-acetyl-4-[4-[(1R)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpiperidine-4-carboxylic acid has a molecular weight of 594.52 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-[4-[(1R)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 142427665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).