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

C27H28ClN3O — CID 153386485

IUPAC4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-1-(4-chlorophenyl)-2-methylindol-6-yl]butanenitrile
SMILESCc1c(C(=O)CN2C3CCC2CC3)c2ccc(CCCC#N)cc2n1-c1ccc(Cl)cc1
InChIInChI=1S/C27H28ClN3O/c1-18-27(26(32)17-30-21-10-11-22(30)13-12-21)24-14-5-19(4-2-3-15-29)16-25(24)31(18)23-8-6-20(28)7-9-23/h5-9,14,16,21-22H,2-4,10-13,17H2,1H3
InChIKeyNAZFPUUIGUDVRW-UHFFFAOYSA-N
MW445.99 g/mol
LogP6.25
Rot. Bonds7

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

4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-1-(4-chlorophenyl)-2-methylindol-6-yl]butanenitrile (PubChem CID 153386485) has the molecular formula C27H28ClN3O and a molecular weight of 445.99 g/mol. Its IUPAC name is 4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-1-(4-chlorophenyl)-2-methylindol-6-yl]butanenitrile.

Molecular Properties

Compound Name4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-1-(4-chlorophenyl)-2-methylindol-6-yl]butanenitrile
PubChem CID153386485
Molecular FormulaC27H28ClN3O
Molecular Weight445.99 g/mol
Exact Mass445.19
IUPAC Name4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-1-(4-chlorophenyl)-2-methylindol-6-yl]butanenitrile
SMILESCc1c(C(=O)CN2C3CCC2CC3)c2ccc(CCCC#N)cc2n1-c1ccc(Cl)cc1
InChIInChI=1S/C27H28ClN3O/c1-18-27(26(32)17-30-21-10-11-22(30)13-12-21)24-14-5-19(4-2-3-15-29)16-25(24)31(18)23-8-6-20(28)7-9-23/h5-9,14,16,21-22H,2-4,10-13,17H2,1H3
InChIKeyNAZFPUUIGUDVRW-UHFFFAOYSA-N
XLogP6.25
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.99
LogP ≤ 56.25
H-Bond Donors ≤ 50
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 4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-1-(4-chlorophenyl)-2-methylindol-6-yl]butanenitrile?
The IUPAC name of 4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-1-(4-chlorophenyl)-2-methylindol-6-yl]butanenitrile (CID 153386485) is 4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-1-(4-chlorophenyl)-2-methylindol-6-yl]butanenitrile.
What is the SMILES notation for 4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-1-(4-chlorophenyl)-2-methylindol-6-yl]butanenitrile?
The canonical SMILES for 4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-1-(4-chlorophenyl)-2-methylindol-6-yl]butanenitrile is Cc1c(C(=O)CN2C3CCC2CC3)c2ccc(CCCC#N)cc2n1-c1ccc(Cl)cc1.
What is the InChIKey of 4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-1-(4-chlorophenyl)-2-methylindol-6-yl]butanenitrile?
The InChIKey is NAZFPUUIGUDVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O/c1-18-27(26(32)17-30-21-10-11-22(30)13-12-21)24-14-5-19(4-2-3-15-29)16-25(24)31(18)23-8-6-20(28)7-9-23/h5-9,14,16,21-22H,2-4,10-13,17H2,1H3.
What are the key properties of 4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-1-(4-chlorophenyl)-2-methylindol-6-yl]butanenitrile?
4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-1-(4-chlorophenyl)-2-methylindol-6-yl]butanenitrile has a molecular weight of 445.99 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-1-(4-chlorophenyl)-2-methylindol-6-yl]butanenitrile is sourced from PubChem (CID 153386485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).