1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]methanesulfonamide

C25H29FN2O3S — CID 155525054

IUPAC1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]methanesulfonamide
SMILESCC1(C)[C@H]2CC[C@]1(CS(=O)(=O)Nc1ccc3c(c1)CCN3Cc1ccc(F)cc1)C(=O)C2
InChIInChI=1S/C25H29FN2O3S/c1-24(2)19-9-11-25(24,23(29)14-19)16-32(30,31)27-21-7-8-22-18(13-21)10-12-28(22)15-17-3-5-20(26)6-4-17/h3-8,13,19,27H,9-12,14-16H2,1-2H3/t19-,25-/m0/s1
InChIKeyKOMNRJZNTBOCLX-DFBJGRDBSA-N
MW456.58 g/mol
LogP4.53
Rot. Bonds6

About 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]methanesulfonamide

1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]methanesulfonamide (PubChem CID 155525054) has the molecular formula C25H29FN2O3S and a molecular weight of 456.58 g/mol. Its IUPAC name is 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]methanesulfonamide.

Molecular Properties

Compound Name1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]methanesulfonamide
PubChem CID155525054
Molecular FormulaC25H29FN2O3S
Molecular Weight456.58 g/mol
Exact Mass456.19
IUPAC Name1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]methanesulfonamide
SMILESCC1(C)[C@H]2CC[C@]1(CS(=O)(=O)Nc1ccc3c(c1)CCN3Cc1ccc(F)cc1)C(=O)C2
InChIInChI=1S/C25H29FN2O3S/c1-24(2)19-9-11-25(24,23(29)14-19)16-32(30,31)27-21-7-8-22-18(13-21)10-12-28(22)15-17-3-5-20(26)6-4-17/h3-8,13,19,27H,9-12,14-16H2,1-2H3/t19-,25-/m0/s1
InChIKeyKOMNRJZNTBOCLX-DFBJGRDBSA-N
XLogP4.53
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]methanesulfonamide?
The IUPAC name of 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]methanesulfonamide (CID 155525054) is 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]methanesulfonamide.
What is the SMILES notation for 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]methanesulfonamide?
The canonical SMILES for 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]methanesulfonamide is CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)Nc1ccc3c(c1)CCN3Cc1ccc(F)cc1)C(=O)C2.
What is the InChIKey of 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]methanesulfonamide?
The InChIKey is KOMNRJZNTBOCLX-DFBJGRDBSA-N. The full InChI is InChI=1S/C25H29FN2O3S/c1-24(2)19-9-11-25(24,23(29)14-19)16-32(30,31)27-21-7-8-22-18(13-21)10-12-28(22)15-17-3-5-20(26)6-4-17/h3-8,13,19,27H,9-12,14-16H2,1-2H3/t19-,25-/m0/s1.
What are the key properties of 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]methanesulfonamide?
1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]methanesulfonamide has a molecular weight of 456.58 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]methanesulfonamide is sourced from PubChem (CID 155525054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).