N-(1-bicyclo[2.2.2]octanylmethyl)-5-chloro-1-ethylindole-3-carboxamide

C20H25ClN2O — CID 58011443

IUPACN-(1-bicyclo[2.2.2]octanylmethyl)-5-chloro-1-ethylindole-3-carboxamide
SMILESCCn1cc(C(=O)NCC23CCC(CC2)CC3)c2cc(Cl)ccc21
InChIInChI=1S/C20H25ClN2O/c1-2-23-12-17(16-11-15(21)3-4-18(16)23)19(24)22-13-20-8-5-14(6-9-20)7-10-20/h3-4,11-12,14H,2,5-10,13H2,1H3,(H,22,24)
InChIKeyZYPHCXVKBUXWNB-UHFFFAOYSA-N
MW344.89 g/mol
LogP5.01
Rot. Bonds4

About N-(1-bicyclo[2.2.2]octanylmethyl)-5-chloro-1-ethylindole-3-carboxamide

N-(1-bicyclo[2.2.2]octanylmethyl)-5-chloro-1-ethylindole-3-carboxamide (PubChem CID 58011443) has the molecular formula C20H25ClN2O and a molecular weight of 344.89 g/mol. Its IUPAC name is N-(1-bicyclo[2.2.2]octanylmethyl)-5-chloro-1-ethylindole-3-carboxamide.

Molecular Properties

Compound NameN-(1-bicyclo[2.2.2]octanylmethyl)-5-chloro-1-ethylindole-3-carboxamide
PubChem CID58011443
Molecular FormulaC20H25ClN2O
Molecular Weight344.89 g/mol
Exact Mass344.17
IUPAC NameN-(1-bicyclo[2.2.2]octanylmethyl)-5-chloro-1-ethylindole-3-carboxamide
SMILESCCn1cc(C(=O)NCC23CCC(CC2)CC3)c2cc(Cl)ccc21
InChIInChI=1S/C20H25ClN2O/c1-2-23-12-17(16-11-15(21)3-4-18(16)23)19(24)22-13-20-8-5-14(6-9-20)7-10-20/h3-4,11-12,14H,2,5-10,13H2,1H3,(H,22,24)
InChIKeyZYPHCXVKBUXWNB-UHFFFAOYSA-N
XLogP5.01
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.89
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1-bicyclo[2.2.2]octanylmethyl)-5-chloro-1-ethylindole-3-carboxamide?
The IUPAC name of N-(1-bicyclo[2.2.2]octanylmethyl)-5-chloro-1-ethylindole-3-carboxamide (CID 58011443) is N-(1-bicyclo[2.2.2]octanylmethyl)-5-chloro-1-ethylindole-3-carboxamide.
What is the SMILES notation for N-(1-bicyclo[2.2.2]octanylmethyl)-5-chloro-1-ethylindole-3-carboxamide?
The canonical SMILES for N-(1-bicyclo[2.2.2]octanylmethyl)-5-chloro-1-ethylindole-3-carboxamide is CCn1cc(C(=O)NCC23CCC(CC2)CC3)c2cc(Cl)ccc21.
What is the InChIKey of N-(1-bicyclo[2.2.2]octanylmethyl)-5-chloro-1-ethylindole-3-carboxamide?
The InChIKey is ZYPHCXVKBUXWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O/c1-2-23-12-17(16-11-15(21)3-4-18(16)23)19(24)22-13-20-8-5-14(6-9-20)7-10-20/h3-4,11-12,14H,2,5-10,13H2,1H3,(H,22,24).
What are the key properties of N-(1-bicyclo[2.2.2]octanylmethyl)-5-chloro-1-ethylindole-3-carboxamide?
N-(1-bicyclo[2.2.2]octanylmethyl)-5-chloro-1-ethylindole-3-carboxamide has a molecular weight of 344.89 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bicyclo[2.2.2]octanylmethyl)-5-chloro-1-ethylindole-3-carboxamide is sourced from PubChem (CID 58011443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).