3-[4-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]cyclohexen-1-yl]-5-methoxy-1H-indole

C24H27ClN4O — CID 15069006

IUPAC3-[4-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]cyclohexen-1-yl]-5-methoxy-1H-indole
SMILESCOc1ccc2[nH]cc(C3=CCC(N4CCN(c5cccc(Cl)n5)CC4)CC3)c2c1
InChIInChI=1S/C24H27ClN4O/c1-30-19-9-10-22-20(15-19)21(16-26-22)17-5-7-18(8-6-17)28-11-13-29(14-12-28)24-4-2-3-23(25)27-24/h2-5,9-10,15-16,18,26H,6-8,11-14H2,1H3
InChIKeyJYFCSHXKTLRYIQ-UHFFFAOYSA-N
MW422.96 g/mol
LogP4.98
Rot. Bonds4

About 3-[4-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]cyclohexen-1-yl]-5-methoxy-1H-indole

3-[4-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]cyclohexen-1-yl]-5-methoxy-1H-indole (PubChem CID 15069006) has the molecular formula C24H27ClN4O and a molecular weight of 422.96 g/mol. Its IUPAC name is 3-[4-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]cyclohexen-1-yl]-5-methoxy-1H-indole.

Molecular Properties

Compound Name3-[4-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]cyclohexen-1-yl]-5-methoxy-1H-indole
PubChem CID15069006
Molecular FormulaC24H27ClN4O
Molecular Weight422.96 g/mol
Exact Mass422.19
IUPAC Name3-[4-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]cyclohexen-1-yl]-5-methoxy-1H-indole
SMILESCOc1ccc2[nH]cc(C3=CCC(N4CCN(c5cccc(Cl)n5)CC4)CC3)c2c1
InChIInChI=1S/C24H27ClN4O/c1-30-19-9-10-22-20(15-19)21(16-26-22)17-5-7-18(8-6-17)28-11-13-29(14-12-28)24-4-2-3-23(25)27-24/h2-5,9-10,15-16,18,26H,6-8,11-14H2,1H3
InChIKeyJYFCSHXKTLRYIQ-UHFFFAOYSA-N
XLogP4.98
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]cyclohexen-1-yl]-5-methoxy-1H-indole?
The IUPAC name of 3-[4-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]cyclohexen-1-yl]-5-methoxy-1H-indole (CID 15069006) is 3-[4-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]cyclohexen-1-yl]-5-methoxy-1H-indole.
What is the SMILES notation for 3-[4-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]cyclohexen-1-yl]-5-methoxy-1H-indole?
The canonical SMILES for 3-[4-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]cyclohexen-1-yl]-5-methoxy-1H-indole is COc1ccc2[nH]cc(C3=CCC(N4CCN(c5cccc(Cl)n5)CC4)CC3)c2c1.
What is the InChIKey of 3-[4-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]cyclohexen-1-yl]-5-methoxy-1H-indole?
The InChIKey is JYFCSHXKTLRYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O/c1-30-19-9-10-22-20(15-19)21(16-26-22)17-5-7-18(8-6-17)28-11-13-29(14-12-28)24-4-2-3-23(25)27-24/h2-5,9-10,15-16,18,26H,6-8,11-14H2,1H3.
What are the key properties of 3-[4-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]cyclohexen-1-yl]-5-methoxy-1H-indole?
3-[4-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]cyclohexen-1-yl]-5-methoxy-1H-indole has a molecular weight of 422.96 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]cyclohexen-1-yl]-5-methoxy-1H-indole is sourced from PubChem (CID 15069006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).