3-[[6-[(2R)-2-(cyclohexen-1-yl)butyl]-1-azacyclohepta-1,3,4-trien-3-yl]methyl]-4,5-dihydro-3H-indole

C25H32N2 — CID 143056595

IUPAC3-[[6-[(2R)-2-(cyclohexen-1-yl)butyl]-1-azacyclohepta-1,3,4-trien-3-yl]methyl]-4,5-dihydro-3H-indole
SMILESCC[C@H](CC1C=C=C(CC2C=NC3=C2CCC=C3)C=NC1)C1=CCCCC1
InChIInChI=1S/C25H32N2/c1-2-21(22-8-4-3-5-9-22)14-19-12-13-20(17-26-16-19)15-23-18-27-25-11-7-6-10-24(23)25/h7-8,11-12,17-19,21,23H,2-6,9-10,14-16H2,1H3/t19?,21-,23?/m1/s1
InChIKeyHUBPJFNTWDRQCU-YUVVGHDESA-N
MW360.55 g/mol
LogP6.38
Rot. Bonds6

About 3-[[6-[(2R)-2-(cyclohexen-1-yl)butyl]-1-azacyclohepta-1,3,4-trien-3-yl]methyl]-4,5-dihydro-3H-indole

3-[[6-[(2R)-2-(cyclohexen-1-yl)butyl]-1-azacyclohepta-1,3,4-trien-3-yl]methyl]-4,5-dihydro-3H-indole (PubChem CID 143056595) has the molecular formula C25H32N2 and a molecular weight of 360.55 g/mol. Its IUPAC name is 3-[[6-[(2R)-2-(cyclohexen-1-yl)butyl]-1-azacyclohepta-1,3,4-trien-3-yl]methyl]-4,5-dihydro-3H-indole.

Molecular Properties

Compound Name3-[[6-[(2R)-2-(cyclohexen-1-yl)butyl]-1-azacyclohepta-1,3,4-trien-3-yl]methyl]-4,5-dihydro-3H-indole
PubChem CID143056595
Molecular FormulaC25H32N2
Molecular Weight360.55 g/mol
Exact Mass360.26
IUPAC Name3-[[6-[(2R)-2-(cyclohexen-1-yl)butyl]-1-azacyclohepta-1,3,4-trien-3-yl]methyl]-4,5-dihydro-3H-indole
SMILESCC[C@H](CC1C=C=C(CC2C=NC3=C2CCC=C3)C=NC1)C1=CCCCC1
InChIInChI=1S/C25H32N2/c1-2-21(22-8-4-3-5-9-22)14-19-12-13-20(17-26-16-19)15-23-18-27-25-11-7-6-10-24(23)25/h7-8,11-12,17-19,21,23H,2-6,9-10,14-16H2,1H3/t19?,21-,23?/m1/s1
InChIKeyHUBPJFNTWDRQCU-YUVVGHDESA-N
XLogP6.38
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.55
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[[6-[(2R)-2-(cyclohexen-1-yl)butyl]-1-azacyclohepta-1,3,4-trien-3-yl]methyl]-4,5-dihydro-3H-indole with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(2R)-2-(cyclohexen-1-yl)butyl]-1-azacyclohepta-1,3,4-trien-3-yl]methyl]-4,5-dihydro-3H-indole?
The IUPAC name of 3-[[6-[(2R)-2-(cyclohexen-1-yl)butyl]-1-azacyclohepta-1,3,4-trien-3-yl]methyl]-4,5-dihydro-3H-indole (CID 143056595) is 3-[[6-[(2R)-2-(cyclohexen-1-yl)butyl]-1-azacyclohepta-1,3,4-trien-3-yl]methyl]-4,5-dihydro-3H-indole.
What is the SMILES notation for 3-[[6-[(2R)-2-(cyclohexen-1-yl)butyl]-1-azacyclohepta-1,3,4-trien-3-yl]methyl]-4,5-dihydro-3H-indole?
The canonical SMILES for 3-[[6-[(2R)-2-(cyclohexen-1-yl)butyl]-1-azacyclohepta-1,3,4-trien-3-yl]methyl]-4,5-dihydro-3H-indole is CC[C@H](CC1C=C=C(CC2C=NC3=C2CCC=C3)C=NC1)C1=CCCCC1.
What is the InChIKey of 3-[[6-[(2R)-2-(cyclohexen-1-yl)butyl]-1-azacyclohepta-1,3,4-trien-3-yl]methyl]-4,5-dihydro-3H-indole?
The InChIKey is HUBPJFNTWDRQCU-YUVVGHDESA-N. The full InChI is InChI=1S/C25H32N2/c1-2-21(22-8-4-3-5-9-22)14-19-12-13-20(17-26-16-19)15-23-18-27-25-11-7-6-10-24(23)25/h7-8,11-12,17-19,21,23H,2-6,9-10,14-16H2,1H3/t19?,21-,23?/m1/s1.
What are the key properties of 3-[[6-[(2R)-2-(cyclohexen-1-yl)butyl]-1-azacyclohepta-1,3,4-trien-3-yl]methyl]-4,5-dihydro-3H-indole?
3-[[6-[(2R)-2-(cyclohexen-1-yl)butyl]-1-azacyclohepta-1,3,4-trien-3-yl]methyl]-4,5-dihydro-3H-indole has a molecular weight of 360.55 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(2R)-2-(cyclohexen-1-yl)butyl]-1-azacyclohepta-1,3,4-trien-3-yl]methyl]-4,5-dihydro-3H-indole is sourced from PubChem (CID 143056595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).