3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[(Z,1Z)-1-(1-methoxyethenylimino)hex-2-en-2-yl]indol-1-yl]propan-1-amine;ethane

C34H48ClN5O — CID 145323610

About 3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[(Z,1Z)-1-(1-methoxyethenylimino)hex-2-en-2-yl]indol-1-yl]propan-1-amine;ethane

3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[(Z,1Z)-1-(1-methoxyethenylimino)hex-2-en-2-yl]indol-1-yl]propan-1-amine;ethane (PubChem CID 145323610) has the molecular formula C34H48ClN5O and a molecular weight of 578.25 g/mol. Its IUPAC name is 3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[(Z,1Z)-1-(1-methoxyethenylimino)hex-2-en-2-yl]indol-1-yl]propan-1-amine;ethane.

Molecular Properties

• Compound Name: 3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[(Z,1Z)-1-(1-methoxyethenylimino)hex-2-en-2-yl]indol-1-yl]propan-1-amine;ethane
• PubChem CID: 145323610
• Molecular Formula: C34H48ClN5O
• Molecular Weight: 578.25 g/mol
• Exact Mass: 577.35
• IUPAC Name: 3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[(Z,1Z)-1-(1-methoxyethenylimino)hex-2-en-2-yl]indol-1-yl]propan-1-amine;ethane
• SMILES: C=C(/N=C\C(=C/CCC)c1cn(CCCN)c2ccc(CN3CCN(Cc4ccccc4Cl)CC3)cc12)OC.CC
• InChI: InChI=1S/C32H42ClN5O.C2H6/c1-4-5-9-27(21-35-25(2)39-3)30-24-38(15-8-14-34)32-13-12-26(20-29(30)32)22-36-16-18-37(19-17-36)23-28-10-6-7-11-31(28)33;1-2/h6-7,9-13,20-21,24H,2,4-5,8,14-19,22-23,34H2,1,3H3;1-2H3/b27-9+,35-21-
• InChIKey: KBJJANHUODRXJG-UBTRKSMASA-N
• XLogP: 7.36
• TPSA: 59.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.25
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[(Z,1Z)-1-(1-methoxyethenylimino)hex-2-en-2-yl]indol-1-yl]propan-1-amine;ethane?

The IUPAC name of 3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[(Z,1Z)-1-(1-methoxyethenylimino)hex-2-en-2-yl]indol-1-yl]propan-1-amine;ethane (CID 145323610) is 3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[(Z,1Z)-1-(1-methoxyethenylimino)hex-2-en-2-yl]indol-1-yl]propan-1-amine;ethane.

What is the SMILES notation for 3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[(Z,1Z)-1-(1-methoxyethenylimino)hex-2-en-2-yl]indol-1-yl]propan-1-amine;ethane?

The canonical SMILES for 3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[(Z,1Z)-1-(1-methoxyethenylimino)hex-2-en-2-yl]indol-1-yl]propan-1-amine;ethane is C=C(/N=C\C(=C/CCC)c1cn(CCCN)c2ccc(CN3CCN(Cc4ccccc4Cl)CC3)cc12)OC.CC.

What is the InChIKey of 3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[(Z,1Z)-1-(1-methoxyethenylimino)hex-2-en-2-yl]indol-1-yl]propan-1-amine;ethane?

The InChIKey is KBJJANHUODRXJG-UBTRKSMASA-N. The full InChI is InChI=1S/C32H42ClN5O.C2H6/c1-4-5-9-27(21-35-25(2)39-3)30-24-38(15-8-14-34)32-13-12-26(20-29(30)32)22-36-16-18-37(19-17-36)23-28-10-6-7-11-31(28)33;1-2/h6-7,9-13,20-21,24H,2,4-5,8,14-19,22-23,34H2,1,3H3;1-2H3/b27-9+,35-21-;.

What are the key properties of 3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[(Z,1Z)-1-(1-methoxyethenylimino)hex-2-en-2-yl]indol-1-yl]propan-1-amine;ethane?

3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[(Z,1Z)-1-(1-methoxyethenylimino)hex-2-en-2-yl]indol-1-yl]propan-1-amine;ethane has a molecular weight of 578.25 g/mol, XLogP of 7.36, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[(Z,1Z)-1-(1-methoxyethenylimino)hex-2-en-2-yl]indol-1-yl]propan-1-amine;ethane is sourced from PubChem (CID 145323610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).