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

C24H33ClN2OS — CID 18450075

IUPAC7-chloro-2-methyl-1-(3-methylsulfanylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide
SMILESCSCCCn1c(C)c(C(=O)NC2C3(C)CCC(C3)C2(C)C)c2cccc(Cl)c21
InChIInChI=1S/C24H33ClN2OS/c1-15-19(17-8-6-9-18(25)20(17)27(15)12-7-13-29-5)21(28)26-22-23(2,3)16-10-11-24(22,4)14-16/h6,8-9,16,22H,7,10-14H2,1-5H3,(H,26,28)
InChIKeyQKBDQOSMXRXTGL-UHFFFAOYSA-N
MW433.06 g/mol
LogP6.30
Rot. Bonds6

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

7-chloro-2-methyl-1-(3-methylsulfanylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide (PubChem CID 18450075) has the molecular formula C24H33ClN2OS and a molecular weight of 433.06 g/mol. Its IUPAC name is 7-chloro-2-methyl-1-(3-methylsulfanylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide.

Molecular Properties

Compound Name7-chloro-2-methyl-1-(3-methylsulfanylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide
PubChem CID18450075
Molecular FormulaC24H33ClN2OS
Molecular Weight433.06 g/mol
Exact Mass432.20
IUPAC Name7-chloro-2-methyl-1-(3-methylsulfanylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide
SMILESCSCCCn1c(C)c(C(=O)NC2C3(C)CCC(C3)C2(C)C)c2cccc(Cl)c21
InChIInChI=1S/C24H33ClN2OS/c1-15-19(17-8-6-9-18(25)20(17)27(15)12-7-13-29-5)21(28)26-22-23(2,3)16-10-11-24(22,4)14-16/h6,8-9,16,22H,7,10-14H2,1-5H3,(H,26,28)
InChIKeyQKBDQOSMXRXTGL-UHFFFAOYSA-N
XLogP6.30
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.06
LogP ≤ 56.30
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 7-chloro-2-methyl-1-(3-methylsulfanylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide?
The IUPAC name of 7-chloro-2-methyl-1-(3-methylsulfanylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide (CID 18450075) is 7-chloro-2-methyl-1-(3-methylsulfanylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide.
What is the SMILES notation for 7-chloro-2-methyl-1-(3-methylsulfanylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide?
The canonical SMILES for 7-chloro-2-methyl-1-(3-methylsulfanylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide is CSCCCn1c(C)c(C(=O)NC2C3(C)CCC(C3)C2(C)C)c2cccc(Cl)c21.
What is the InChIKey of 7-chloro-2-methyl-1-(3-methylsulfanylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide?
The InChIKey is QKBDQOSMXRXTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN2OS/c1-15-19(17-8-6-9-18(25)20(17)27(15)12-7-13-29-5)21(28)26-22-23(2,3)16-10-11-24(22,4)14-16/h6,8-9,16,22H,7,10-14H2,1-5H3,(H,26,28).
What are the key properties of 7-chloro-2-methyl-1-(3-methylsulfanylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide?
7-chloro-2-methyl-1-(3-methylsulfanylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide has a molecular weight of 433.06 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-methyl-1-(3-methylsulfanylpropyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide is sourced from PubChem (CID 18450075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).