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

C25H36ClN3O3S — CID 18450094

IUPAC7-chloro-1-[3-(methanesulfonamido)propyl]-2,6-dimethyl-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(CCCNS(C)(=O)=O)c2c1Cl
InChIInChI=1S/C25H36ClN3O3S/c1-15-8-9-18-19(22(30)28-23-24(3,4)17-10-11-25(23,5)14-17)16(2)29(21(18)20(15)26)13-7-12-27-33(6,31)32/h8-9,17,23,27H,7,10-14H2,1-6H3,(H,28,30)
InChIKeyPOAVGUCMTJGXFI-UHFFFAOYSA-N
MW494.10 g/mol
LogP4.80
Rot. Bonds7

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

7-chloro-1-[3-(methanesulfonamido)propyl]-2,6-dimethyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide (PubChem CID 18450094) has the molecular formula C25H36ClN3O3S and a molecular weight of 494.10 g/mol. Its IUPAC name is 7-chloro-1-[3-(methanesulfonamido)propyl]-2,6-dimethyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide.

Molecular Properties

Compound Name7-chloro-1-[3-(methanesulfonamido)propyl]-2,6-dimethyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide
PubChem CID18450094
Molecular FormulaC25H36ClN3O3S
Molecular Weight494.10 g/mol
Exact Mass493.22
IUPAC Name7-chloro-1-[3-(methanesulfonamido)propyl]-2,6-dimethyl-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(CCCNS(C)(=O)=O)c2c1Cl
InChIInChI=1S/C25H36ClN3O3S/c1-15-8-9-18-19(22(30)28-23-24(3,4)17-10-11-25(23,5)14-17)16(2)29(21(18)20(15)26)13-7-12-27-33(6,31)32/h8-9,17,23,27H,7,10-14H2,1-6H3,(H,28,30)
InChIKeyPOAVGUCMTJGXFI-UHFFFAOYSA-N
XLogP4.80
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.10
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-1-[3-(methanesulfonamido)propyl]-2,6-dimethyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide?
The IUPAC name of 7-chloro-1-[3-(methanesulfonamido)propyl]-2,6-dimethyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide (CID 18450094) is 7-chloro-1-[3-(methanesulfonamido)propyl]-2,6-dimethyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide.
What is the SMILES notation for 7-chloro-1-[3-(methanesulfonamido)propyl]-2,6-dimethyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide?
The canonical SMILES for 7-chloro-1-[3-(methanesulfonamido)propyl]-2,6-dimethyl-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(CCCNS(C)(=O)=O)c2c1Cl.
What is the InChIKey of 7-chloro-1-[3-(methanesulfonamido)propyl]-2,6-dimethyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide?
The InChIKey is POAVGUCMTJGXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClN3O3S/c1-15-8-9-18-19(22(30)28-23-24(3,4)17-10-11-25(23,5)14-17)16(2)29(21(18)20(15)26)13-7-12-27-33(6,31)32/h8-9,17,23,27H,7,10-14H2,1-6H3,(H,28,30).
What are the key properties of 7-chloro-1-[3-(methanesulfonamido)propyl]-2,6-dimethyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide?
7-chloro-1-[3-(methanesulfonamido)propyl]-2,6-dimethyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide has a molecular weight of 494.10 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-[3-(methanesulfonamido)propyl]-2,6-dimethyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)indole-3-carboxamide is sourced from PubChem (CID 18450094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).