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

C25H35ClN2O3S — CID 18450095

IUPAC7-chloro-2,6-dimethyl-1-(3-methylsulfonylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide
SMILESCc1ccc2c(C(=O)NC3C4(C)CCC(C4)C3(C)C)c(C)n(CCCS(C)(=O)=O)c2c1Cl
InChIInChI=1S/C25H35ClN2O3S/c1-15-8-9-18-19(16(2)28(21(18)20(15)26)12-7-13-32(6,30)31)22(29)27-23-24(3,4)17-10-11-25(23,5)14-17/h8-9,17,23H,7,10-14H2,1-6H3,(H,27,29)
InChIKeyDMBSXMWBALEIHV-UHFFFAOYSA-N
MW479.09 g/mol
LogP5.29
Rot. Bonds6

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

7-chloro-2,6-dimethyl-1-(3-methylsulfonylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide (PubChem CID 18450095) has the molecular formula C25H35ClN2O3S and a molecular weight of 479.09 g/mol. Its IUPAC name is 7-chloro-2,6-dimethyl-1-(3-methylsulfonylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide.

Molecular Properties

Compound Name7-chloro-2,6-dimethyl-1-(3-methylsulfonylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide
PubChem CID18450095
Molecular FormulaC25H35ClN2O3S
Molecular Weight479.09 g/mol
Exact Mass478.21
IUPAC Name7-chloro-2,6-dimethyl-1-(3-methylsulfonylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide
SMILESCc1ccc2c(C(=O)NC3C4(C)CCC(C4)C3(C)C)c(C)n(CCCS(C)(=O)=O)c2c1Cl
InChIInChI=1S/C25H35ClN2O3S/c1-15-8-9-18-19(16(2)28(21(18)20(15)26)12-7-13-32(6,30)31)22(29)27-23-24(3,4)17-10-11-25(23,5)14-17/h8-9,17,23H,7,10-14H2,1-6H3,(H,27,29)
InChIKeyDMBSXMWBALEIHV-UHFFFAOYSA-N
XLogP5.29
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.09
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2,6-dimethyl-1-(3-methylsulfonylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide?
The IUPAC name of 7-chloro-2,6-dimethyl-1-(3-methylsulfonylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide (CID 18450095) is 7-chloro-2,6-dimethyl-1-(3-methylsulfonylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide.
What is the SMILES notation for 7-chloro-2,6-dimethyl-1-(3-methylsulfonylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide?
The canonical SMILES for 7-chloro-2,6-dimethyl-1-(3-methylsulfonylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide is Cc1ccc2c(C(=O)NC3C4(C)CCC(C4)C3(C)C)c(C)n(CCCS(C)(=O)=O)c2c1Cl.
What is the InChIKey of 7-chloro-2,6-dimethyl-1-(3-methylsulfonylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide?
The InChIKey is DMBSXMWBALEIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN2O3S/c1-15-8-9-18-19(16(2)28(21(18)20(15)26)12-7-13-32(6,30)31)22(29)27-23-24(3,4)17-10-11-25(23,5)14-17/h8-9,17,23H,7,10-14H2,1-6H3,(H,27,29).
What are the key properties of 7-chloro-2,6-dimethyl-1-(3-methylsulfonylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide?
7-chloro-2,6-dimethyl-1-(3-methylsulfonylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide has a molecular weight of 479.09 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2,6-dimethyl-1-(3-methylsulfonylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide is sourced from PubChem (CID 18450095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).