2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)butanoyl]-2-azatricyclo[5.3.1.04,9]undecane-9-carbonitrile

C24H28ClN3O2 — CID 129113754

IUPAC2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)butanoyl]-2-azatricyclo[5.3.1.04,9]undecane-9-carbonitrile
SMILESCOc1ccc2[nH]cc(C(C)CC(=O)N3CC4CCC5CC3CC4(C#N)C5)c2c1Cl
InChIInChI=1S/C24H28ClN3O2/c1-14(18-11-27-19-5-6-20(30-2)23(25)22(18)19)7-21(29)28-12-16-4-3-15-8-17(28)10-24(16,9-15)13-26/h5-6,11,14-17,27H,3-4,7-10,12H2,1-2H3
InChIKeyIEZRCKSSMUSATH-UHFFFAOYSA-N
MW425.96 g/mol
LogP5.25
Rot. Bonds4

About 2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)butanoyl]-2-azatricyclo[5.3.1.04,9]undecane-9-carbonitrile

2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)butanoyl]-2-azatricyclo[5.3.1.04,9]undecane-9-carbonitrile (PubChem CID 129113754) has the molecular formula C24H28ClN3O2 and a molecular weight of 425.96 g/mol. Its IUPAC name is 2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)butanoyl]-2-azatricyclo[5.3.1.04,9]undecane-9-carbonitrile.

Molecular Properties

Compound Name2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)butanoyl]-2-azatricyclo[5.3.1.04,9]undecane-9-carbonitrile
PubChem CID129113754
Molecular FormulaC24H28ClN3O2
Molecular Weight425.96 g/mol
Exact Mass425.19
IUPAC Name2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)butanoyl]-2-azatricyclo[5.3.1.04,9]undecane-9-carbonitrile
SMILESCOc1ccc2[nH]cc(C(C)CC(=O)N3CC4CCC5CC3CC4(C#N)C5)c2c1Cl
InChIInChI=1S/C24H28ClN3O2/c1-14(18-11-27-19-5-6-20(30-2)23(25)22(18)19)7-21(29)28-12-16-4-3-15-8-17(28)10-24(16,9-15)13-26/h5-6,11,14-17,27H,3-4,7-10,12H2,1-2H3
InChIKeyIEZRCKSSMUSATH-UHFFFAOYSA-N
XLogP5.25
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.96
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)butanoyl]-2-azatricyclo[5.3.1.04,9]undecane-9-carbonitrile?
The IUPAC name of 2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)butanoyl]-2-azatricyclo[5.3.1.04,9]undecane-9-carbonitrile (CID 129113754) is 2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)butanoyl]-2-azatricyclo[5.3.1.04,9]undecane-9-carbonitrile.
What is the SMILES notation for 2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)butanoyl]-2-azatricyclo[5.3.1.04,9]undecane-9-carbonitrile?
The canonical SMILES for 2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)butanoyl]-2-azatricyclo[5.3.1.04,9]undecane-9-carbonitrile is COc1ccc2[nH]cc(C(C)CC(=O)N3CC4CCC5CC3CC4(C#N)C5)c2c1Cl.
What is the InChIKey of 2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)butanoyl]-2-azatricyclo[5.3.1.04,9]undecane-9-carbonitrile?
The InChIKey is IEZRCKSSMUSATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O2/c1-14(18-11-27-19-5-6-20(30-2)23(25)22(18)19)7-21(29)28-12-16-4-3-15-8-17(28)10-24(16,9-15)13-26/h5-6,11,14-17,27H,3-4,7-10,12H2,1-2H3.
What are the key properties of 2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)butanoyl]-2-azatricyclo[5.3.1.04,9]undecane-9-carbonitrile?
2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)butanoyl]-2-azatricyclo[5.3.1.04,9]undecane-9-carbonitrile has a molecular weight of 425.96 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)butanoyl]-2-azatricyclo[5.3.1.04,9]undecane-9-carbonitrile is sourced from PubChem (CID 129113754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).