4-[1-(4-chlorophenyl)-3-[2-[(2S)-2-methoxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylindol-6-yl]butanenitrile

C28H30ClN3O2 — CID 153386759

IUPAC4-[1-(4-chlorophenyl)-3-[2-[(2S)-2-methoxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylindol-6-yl]butanenitrile
SMILESCO[C@H]1CC2CCC1N2CC(=O)c1c(C)n(-c2ccc(Cl)cc2)c2cc(CCCC#N)ccc12
InChIInChI=1S/C28H30ClN3O2/c1-18-28(26(33)17-31-22-11-13-24(31)27(16-22)34-2)23-12-6-19(5-3-4-14-30)15-25(23)32(18)21-9-7-20(29)8-10-21/h6-10,12,15,22,24,27H,3-5,11,13,16-17H2,1-2H3/t22?,24?,27-/m0/s1
InChIKeyVNLXEFFGFVQSED-FRSAAGAISA-N
MW476.02 g/mol
LogP5.87
Rot. Bonds8

About 4-[1-(4-chlorophenyl)-3-[2-[(2S)-2-methoxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylindol-6-yl]butanenitrile

4-[1-(4-chlorophenyl)-3-[2-[(2S)-2-methoxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylindol-6-yl]butanenitrile (PubChem CID 153386759) has the molecular formula C28H30ClN3O2 and a molecular weight of 476.02 g/mol. Its IUPAC name is 4-[1-(4-chlorophenyl)-3-[2-[(2S)-2-methoxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylindol-6-yl]butanenitrile.

Molecular Properties

Compound Name4-[1-(4-chlorophenyl)-3-[2-[(2S)-2-methoxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylindol-6-yl]butanenitrile
PubChem CID153386759
Molecular FormulaC28H30ClN3O2
Molecular Weight476.02 g/mol
Exact Mass475.20
IUPAC Name4-[1-(4-chlorophenyl)-3-[2-[(2S)-2-methoxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylindol-6-yl]butanenitrile
SMILESCO[C@H]1CC2CCC1N2CC(=O)c1c(C)n(-c2ccc(Cl)cc2)c2cc(CCCC#N)ccc12
InChIInChI=1S/C28H30ClN3O2/c1-18-28(26(33)17-31-22-11-13-24(31)27(16-22)34-2)23-12-6-19(5-3-4-14-30)15-25(23)32(18)21-9-7-20(29)8-10-21/h6-10,12,15,22,24,27H,3-5,11,13,16-17H2,1-2H3/t22?,24?,27-/m0/s1
InChIKeyVNLXEFFGFVQSED-FRSAAGAISA-N
XLogP5.87
TPSA58.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.02
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[1-(4-chlorophenyl)-3-[2-[(2S)-2-methoxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylindol-6-yl]butanenitrile?
The IUPAC name of 4-[1-(4-chlorophenyl)-3-[2-[(2S)-2-methoxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylindol-6-yl]butanenitrile (CID 153386759) is 4-[1-(4-chlorophenyl)-3-[2-[(2S)-2-methoxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylindol-6-yl]butanenitrile.
What is the SMILES notation for 4-[1-(4-chlorophenyl)-3-[2-[(2S)-2-methoxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylindol-6-yl]butanenitrile?
The canonical SMILES for 4-[1-(4-chlorophenyl)-3-[2-[(2S)-2-methoxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylindol-6-yl]butanenitrile is CO[C@H]1CC2CCC1N2CC(=O)c1c(C)n(-c2ccc(Cl)cc2)c2cc(CCCC#N)ccc12.
What is the InChIKey of 4-[1-(4-chlorophenyl)-3-[2-[(2S)-2-methoxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylindol-6-yl]butanenitrile?
The InChIKey is VNLXEFFGFVQSED-FRSAAGAISA-N. The full InChI is InChI=1S/C28H30ClN3O2/c1-18-28(26(33)17-31-22-11-13-24(31)27(16-22)34-2)23-12-6-19(5-3-4-14-30)15-25(23)32(18)21-9-7-20(29)8-10-21/h6-10,12,15,22,24,27H,3-5,11,13,16-17H2,1-2H3/t22?,24?,27-/m0/s1.
What are the key properties of 4-[1-(4-chlorophenyl)-3-[2-[(2S)-2-methoxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylindol-6-yl]butanenitrile?
4-[1-(4-chlorophenyl)-3-[2-[(2S)-2-methoxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylindol-6-yl]butanenitrile has a molecular weight of 476.02 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chlorophenyl)-3-[2-[(2S)-2-methoxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylindol-6-yl]butanenitrile is sourced from PubChem (CID 153386759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).