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

C23H30Cl2N2OS — CID 18450078

IUPAC6,7-dichloro-1-(3-methylsulfanylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide
SMILESCSCCCn1cc(C(=O)NC2C3(C)CCC(C3)C2(C)C)c2ccc(Cl)c(Cl)c21
InChIInChI=1S/C23H30Cl2N2OS/c1-22(2)14-8-9-23(3,12-14)21(22)26-20(28)16-13-27(10-5-11-29-4)19-15(16)6-7-17(24)18(19)25/h6-7,13-14,21H,5,8-12H2,1-4H3,(H,26,28)
InChIKeyFPYZJRUNMYOKDH-UHFFFAOYSA-N
MW453.48 g/mol
LogP6.65
Rot. Bonds6

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

6,7-dichloro-1-(3-methylsulfanylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide (PubChem CID 18450078) has the molecular formula C23H30Cl2N2OS and a molecular weight of 453.48 g/mol. Its IUPAC name is 6,7-dichloro-1-(3-methylsulfanylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide.

Molecular Properties

Compound Name6,7-dichloro-1-(3-methylsulfanylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide
PubChem CID18450078
Molecular FormulaC23H30Cl2N2OS
Molecular Weight453.48 g/mol
Exact Mass452.15
IUPAC Name6,7-dichloro-1-(3-methylsulfanylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide
SMILESCSCCCn1cc(C(=O)NC2C3(C)CCC(C3)C2(C)C)c2ccc(Cl)c(Cl)c21
InChIInChI=1S/C23H30Cl2N2OS/c1-22(2)14-8-9-23(3,12-14)21(22)26-20(28)16-13-27(10-5-11-29-4)19-15(16)6-7-17(24)18(19)25/h6-7,13-14,21H,5,8-12H2,1-4H3,(H,26,28)
InChIKeyFPYZJRUNMYOKDH-UHFFFAOYSA-N
XLogP6.65
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.48
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-1-(3-methylsulfanylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide?
The IUPAC name of 6,7-dichloro-1-(3-methylsulfanylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide (CID 18450078) is 6,7-dichloro-1-(3-methylsulfanylpropyl)-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-methylsulfanylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide?
The canonical SMILES for 6,7-dichloro-1-(3-methylsulfanylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide is CSCCCn1cc(C(=O)NC2C3(C)CCC(C3)C2(C)C)c2ccc(Cl)c(Cl)c21.
What is the InChIKey of 6,7-dichloro-1-(3-methylsulfanylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide?
The InChIKey is FPYZJRUNMYOKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30Cl2N2OS/c1-22(2)14-8-9-23(3,12-14)21(22)26-20(28)16-13-27(10-5-11-29-4)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-methylsulfanylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide?
6,7-dichloro-1-(3-methylsulfanylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide has a molecular weight of 453.48 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-1-(3-methylsulfanylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide is sourced from PubChem (CID 18450078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).