3-[4-[2-(4-cyclohexa-1,4-dien-1-yl-2H-pyridin-1-yl)ethyl]cyclohexyl]-1H-indole

C27H32N2 — CID 67909937

IUPAC3-[4-[2-(4-cyclohexa-1,4-dien-1-yl-2H-pyridin-1-yl)ethyl]cyclohexyl]-1H-indole
SMILESC1=CCC(C2=CCN(CCC3CCC(c4c[nH]c5ccccc45)CC3)C=C2)=CC1
InChIInChI=1S/C27H32N2/c1-2-6-22(7-3-1)23-15-18-29(19-16-23)17-14-21-10-12-24(13-11-21)26-20-28-27-9-5-4-8-25(26)27/h1-2,4-5,7-9,15-16,18,20-21,24,28H,3,6,10-14,17,19H2
InChIKeyNWZNEJBEKRUXEJ-UHFFFAOYSA-N
MW384.57 g/mol
LogP6.86
Rot. Bonds5

About 3-[4-[2-(4-cyclohexa-1,4-dien-1-yl-2H-pyridin-1-yl)ethyl]cyclohexyl]-1H-indole

3-[4-[2-(4-cyclohexa-1,4-dien-1-yl-2H-pyridin-1-yl)ethyl]cyclohexyl]-1H-indole (PubChem CID 67909937) has the molecular formula C27H32N2 and a molecular weight of 384.57 g/mol. Its IUPAC name is 3-[4-[2-(4-cyclohexa-1,4-dien-1-yl-2H-pyridin-1-yl)ethyl]cyclohexyl]-1H-indole.

Molecular Properties

Compound Name3-[4-[2-(4-cyclohexa-1,4-dien-1-yl-2H-pyridin-1-yl)ethyl]cyclohexyl]-1H-indole
PubChem CID67909937
Molecular FormulaC27H32N2
Molecular Weight384.57 g/mol
Exact Mass384.26
IUPAC Name3-[4-[2-(4-cyclohexa-1,4-dien-1-yl-2H-pyridin-1-yl)ethyl]cyclohexyl]-1H-indole
SMILESC1=CCC(C2=CCN(CCC3CCC(c4c[nH]c5ccccc45)CC3)C=C2)=CC1
InChIInChI=1S/C27H32N2/c1-2-6-22(7-3-1)23-15-18-29(19-16-23)17-14-21-10-12-24(13-11-21)26-20-28-27-9-5-4-8-25(26)27/h1-2,4-5,7-9,15-16,18,20-21,24,28H,3,6,10-14,17,19H2
InChIKeyNWZNEJBEKRUXEJ-UHFFFAOYSA-N
XLogP6.86
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.57
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-cyclohexa-1,4-dien-1-yl-2H-pyridin-1-yl)ethyl]cyclohexyl]-1H-indole?
The IUPAC name of 3-[4-[2-(4-cyclohexa-1,4-dien-1-yl-2H-pyridin-1-yl)ethyl]cyclohexyl]-1H-indole (CID 67909937) is 3-[4-[2-(4-cyclohexa-1,4-dien-1-yl-2H-pyridin-1-yl)ethyl]cyclohexyl]-1H-indole.
What is the SMILES notation for 3-[4-[2-(4-cyclohexa-1,4-dien-1-yl-2H-pyridin-1-yl)ethyl]cyclohexyl]-1H-indole?
The canonical SMILES for 3-[4-[2-(4-cyclohexa-1,4-dien-1-yl-2H-pyridin-1-yl)ethyl]cyclohexyl]-1H-indole is C1=CCC(C2=CCN(CCC3CCC(c4c[nH]c5ccccc45)CC3)C=C2)=CC1.
What is the InChIKey of 3-[4-[2-(4-cyclohexa-1,4-dien-1-yl-2H-pyridin-1-yl)ethyl]cyclohexyl]-1H-indole?
The InChIKey is NWZNEJBEKRUXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2/c1-2-6-22(7-3-1)23-15-18-29(19-16-23)17-14-21-10-12-24(13-11-21)26-20-28-27-9-5-4-8-25(26)27/h1-2,4-5,7-9,15-16,18,20-21,24,28H,3,6,10-14,17,19H2.
What are the key properties of 3-[4-[2-(4-cyclohexa-1,4-dien-1-yl-2H-pyridin-1-yl)ethyl]cyclohexyl]-1H-indole?
3-[4-[2-(4-cyclohexa-1,4-dien-1-yl-2H-pyridin-1-yl)ethyl]cyclohexyl]-1H-indole has a molecular weight of 384.57 g/mol, XLogP of 6.86, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-cyclohexa-1,4-dien-1-yl-2H-pyridin-1-yl)ethyl]cyclohexyl]-1H-indole is sourced from PubChem (CID 67909937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).