6,7-dichloro-1-(3-methylsulfonylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide

C23H30Cl2N2O3S — CID 18450077

IUPAC6,7-dichloro-1-(3-methylsulfonylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide
SMILESCC12CCC(C1)C(C)(C)C2NC(=O)c1cn(CCCS(C)(=O)=O)c2c(Cl)c(Cl)ccc12
InChIInChI=1S/C23H30Cl2N2O3S/c1-22(2)14-8-9-23(3,12-14)21(22)26-20(28)16-13-27(10-5-11-31(4,29)30)19-15(16)6-7-17(24)18(19)25/h6-7,13-14,21H,5,8-12H2,1-4H3,(H,26,28)
InChIKeyDCJHWOGXPMCTLD-UHFFFAOYSA-N
MW485.48 g/mol
LogP5.33
Rot. Bonds6

About 6,7-dichloro-1-(3-methylsulfonylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide

6,7-dichloro-1-(3-methylsulfonylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide (PubChem CID 18450077) has the molecular formula C23H30Cl2N2O3S and a molecular weight of 485.48 g/mol. Its IUPAC name is 6,7-dichloro-1-(3-methylsulfonylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide.

Molecular Properties

Compound Name6,7-dichloro-1-(3-methylsulfonylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide
PubChem CID18450077
Molecular FormulaC23H30Cl2N2O3S
Molecular Weight485.48 g/mol
Exact Mass484.14
IUPAC Name6,7-dichloro-1-(3-methylsulfonylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide
SMILESCC12CCC(C1)C(C)(C)C2NC(=O)c1cn(CCCS(C)(=O)=O)c2c(Cl)c(Cl)ccc12
InChIInChI=1S/C23H30Cl2N2O3S/c1-22(2)14-8-9-23(3,12-14)21(22)26-20(28)16-13-27(10-5-11-31(4,29)30)19-15(16)6-7-17(24)18(19)25/h6-7,13-14,21H,5,8-12H2,1-4H3,(H,26,28)
InChIKeyDCJHWOGXPMCTLD-UHFFFAOYSA-N
XLogP5.33
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.48
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-1-(3-methylsulfonylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide?
The IUPAC name of 6,7-dichloro-1-(3-methylsulfonylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide (CID 18450077) is 6,7-dichloro-1-(3-methylsulfonylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide.
What is the SMILES notation for 6,7-dichloro-1-(3-methylsulfonylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide?
The canonical SMILES for 6,7-dichloro-1-(3-methylsulfonylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide is CC12CCC(C1)C(C)(C)C2NC(=O)c1cn(CCCS(C)(=O)=O)c2c(Cl)c(Cl)ccc12.
What is the InChIKey of 6,7-dichloro-1-(3-methylsulfonylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide?
The InChIKey is DCJHWOGXPMCTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30Cl2N2O3S/c1-22(2)14-8-9-23(3,12-14)21(22)26-20(28)16-13-27(10-5-11-31(4,29)30)19-15(16)6-7-17(24)18(19)25/h6-7,13-14,21H,5,8-12H2,1-4H3,(H,26,28).
What are the key properties of 6,7-dichloro-1-(3-methylsulfonylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide?
6,7-dichloro-1-(3-methylsulfonylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide has a molecular weight of 485.48 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-1-(3-methylsulfonylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide is sourced from PubChem (CID 18450077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).