N-(3-bicyclo[3.2.1]octanyl)-6,7-dichloro-1-[3-(methanesulfonamido)propyl]-2-methylindole-3-carboxamide

C22H29Cl2N3O3S — CID 18450108

IUPACN-(3-bicyclo[3.2.1]octanyl)-6,7-dichloro-1-[3-(methanesulfonamido)propyl]-2-methylindole-3-carboxamide
SMILESCc1c(C(=O)NC2CC3CCC(C3)C2)c2ccc(Cl)c(Cl)c2n1CCCNS(C)(=O)=O
InChIInChI=1S/C22H29Cl2N3O3S/c1-13-19(22(28)26-16-11-14-4-5-15(10-14)12-16)17-6-7-18(23)20(24)21(17)27(13)9-3-8-25-31(2,29)30/h6-7,14-16,25H,3-5,8-12H2,1-2H3,(H,26,28)
InChIKeyZWRBLCNTJHUCOR-UHFFFAOYSA-N
MW486.47 g/mol
LogP4.50
Rot. Bonds7

About N-(3-bicyclo[3.2.1]octanyl)-6,7-dichloro-1-[3-(methanesulfonamido)propyl]-2-methylindole-3-carboxamide

N-(3-bicyclo[3.2.1]octanyl)-6,7-dichloro-1-[3-(methanesulfonamido)propyl]-2-methylindole-3-carboxamide (PubChem CID 18450108) has the molecular formula C22H29Cl2N3O3S and a molecular weight of 486.47 g/mol. Its IUPAC name is N-(3-bicyclo[3.2.1]octanyl)-6,7-dichloro-1-[3-(methanesulfonamido)propyl]-2-methylindole-3-carboxamide.

Molecular Properties

Compound NameN-(3-bicyclo[3.2.1]octanyl)-6,7-dichloro-1-[3-(methanesulfonamido)propyl]-2-methylindole-3-carboxamide
PubChem CID18450108
Molecular FormulaC22H29Cl2N3O3S
Molecular Weight486.47 g/mol
Exact Mass485.13
IUPAC NameN-(3-bicyclo[3.2.1]octanyl)-6,7-dichloro-1-[3-(methanesulfonamido)propyl]-2-methylindole-3-carboxamide
SMILESCc1c(C(=O)NC2CC3CCC(C3)C2)c2ccc(Cl)c(Cl)c2n1CCCNS(C)(=O)=O
InChIInChI=1S/C22H29Cl2N3O3S/c1-13-19(22(28)26-16-11-14-4-5-15(10-14)12-16)17-6-7-18(23)20(24)21(17)27(13)9-3-8-25-31(2,29)30/h6-7,14-16,25H,3-5,8-12H2,1-2H3,(H,26,28)
InChIKeyZWRBLCNTJHUCOR-UHFFFAOYSA-N
XLogP4.50
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.47
LogP ≤ 54.50
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 N-(3-bicyclo[3.2.1]octanyl)-6,7-dichloro-1-[3-(methanesulfonamido)propyl]-2-methylindole-3-carboxamide?
The IUPAC name of N-(3-bicyclo[3.2.1]octanyl)-6,7-dichloro-1-[3-(methanesulfonamido)propyl]-2-methylindole-3-carboxamide (CID 18450108) is N-(3-bicyclo[3.2.1]octanyl)-6,7-dichloro-1-[3-(methanesulfonamido)propyl]-2-methylindole-3-carboxamide.
What is the SMILES notation for N-(3-bicyclo[3.2.1]octanyl)-6,7-dichloro-1-[3-(methanesulfonamido)propyl]-2-methylindole-3-carboxamide?
The canonical SMILES for N-(3-bicyclo[3.2.1]octanyl)-6,7-dichloro-1-[3-(methanesulfonamido)propyl]-2-methylindole-3-carboxamide is Cc1c(C(=O)NC2CC3CCC(C3)C2)c2ccc(Cl)c(Cl)c2n1CCCNS(C)(=O)=O.
What is the InChIKey of N-(3-bicyclo[3.2.1]octanyl)-6,7-dichloro-1-[3-(methanesulfonamido)propyl]-2-methylindole-3-carboxamide?
The InChIKey is ZWRBLCNTJHUCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29Cl2N3O3S/c1-13-19(22(28)26-16-11-14-4-5-15(10-14)12-16)17-6-7-18(23)20(24)21(17)27(13)9-3-8-25-31(2,29)30/h6-7,14-16,25H,3-5,8-12H2,1-2H3,(H,26,28).
What are the key properties of N-(3-bicyclo[3.2.1]octanyl)-6,7-dichloro-1-[3-(methanesulfonamido)propyl]-2-methylindole-3-carboxamide?
N-(3-bicyclo[3.2.1]octanyl)-6,7-dichloro-1-[3-(methanesulfonamido)propyl]-2-methylindole-3-carboxamide has a molecular weight of 486.47 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bicyclo[3.2.1]octanyl)-6,7-dichloro-1-[3-(methanesulfonamido)propyl]-2-methylindole-3-carboxamide is sourced from PubChem (CID 18450108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).