4-chloro-N-[2-(1H-indol-3-yl)ethyl]-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydrochloride

C25H27Cl2N3O — CID 2870044

IUPAC4-chloro-N-[2-(1H-indol-3-yl)ethyl]-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydrochloride
SMILESCN1C2C=C(N(CCc3c[nH]c4ccccc34)C(=O)c3ccc(Cl)cc3)CC1CC2.Cl
InChIInChI=1S/C25H26ClN3O.ClH/c1-28-20-10-11-21(28)15-22(14-20)29(25(30)17-6-8-19(26)9-7-17)13-12-18-16-27-24-5-3-2-4-23(18)24;/h2-9,14,16,20-21,27H,10-13,15H2,1H3;1H
InChIKeyCDVUKEJIJJNWBB-UHFFFAOYSA-N
MW456.42 g/mol
LogP5.68
Rot. Bonds5

About 4-chloro-N-[2-(1H-indol-3-yl)ethyl]-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydrochloride

4-chloro-N-[2-(1H-indol-3-yl)ethyl]-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydrochloride (PubChem CID 2870044) has the molecular formula C25H27Cl2N3O and a molecular weight of 456.42 g/mol. Its IUPAC name is 4-chloro-N-[2-(1H-indol-3-yl)ethyl]-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-chloro-N-[2-(1H-indol-3-yl)ethyl]-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydrochloride
PubChem CID2870044
Molecular FormulaC25H27Cl2N3O
Molecular Weight456.42 g/mol
Exact Mass455.15
IUPAC Name4-chloro-N-[2-(1H-indol-3-yl)ethyl]-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydrochloride
SMILESCN1C2C=C(N(CCc3c[nH]c4ccccc34)C(=O)c3ccc(Cl)cc3)CC1CC2.Cl
InChIInChI=1S/C25H26ClN3O.ClH/c1-28-20-10-11-21(28)15-22(14-20)29(25(30)17-6-8-19(26)9-7-17)13-12-18-16-27-24-5-3-2-4-23(18)24;/h2-9,14,16,20-21,27H,10-13,15H2,1H3;1H
InChIKeyCDVUKEJIJJNWBB-UHFFFAOYSA-N
XLogP5.68
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.42
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(1H-indol-3-yl)ethyl]-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydrochloride?
The IUPAC name of 4-chloro-N-[2-(1H-indol-3-yl)ethyl]-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydrochloride (CID 2870044) is 4-chloro-N-[2-(1H-indol-3-yl)ethyl]-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydrochloride.
What is the SMILES notation for 4-chloro-N-[2-(1H-indol-3-yl)ethyl]-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydrochloride?
The canonical SMILES for 4-chloro-N-[2-(1H-indol-3-yl)ethyl]-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydrochloride is CN1C2C=C(N(CCc3c[nH]c4ccccc34)C(=O)c3ccc(Cl)cc3)CC1CC2.Cl.
What is the InChIKey of 4-chloro-N-[2-(1H-indol-3-yl)ethyl]-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydrochloride?
The InChIKey is CDVUKEJIJJNWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O.ClH/c1-28-20-10-11-21(28)15-22(14-20)29(25(30)17-6-8-19(26)9-7-17)13-12-18-16-27-24-5-3-2-4-23(18)24;/h2-9,14,16,20-21,27H,10-13,15H2,1H3;1H.
What are the key properties of 4-chloro-N-[2-(1H-indol-3-yl)ethyl]-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydrochloride?
4-chloro-N-[2-(1H-indol-3-yl)ethyl]-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydrochloride has a molecular weight of 456.42 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(1H-indol-3-yl)ethyl]-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydrochloride is sourced from PubChem (CID 2870044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).