benzoic acid;(2Z,4E)-1-[4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-1-yl]-N,5-dimethylhepta-2,4-dien-1-imine

C31H40N4O3 — CID 166461051

IUPACbenzoic acid;(2Z,4E)-1-[4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-1-yl]-N,5-dimethylhepta-2,4-dien-1-imine
SMILESCC/C(C)=C/C=C\C(=N\C)N1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)CC1.O=C(O)c1ccccc1
InChIInChI=1S/C24H34N4O.C7H6O2/c1-6-18(2)8-7-9-23(25-4)28-14-12-27(13-15-28)17-21-20-10-11-26-24(20)19(3)16-22(21)29-5;8-7(9)6-4-2-1-3-5-6/h7-11,16,26H,6,12-15,17H2,1-5H3;1-5H,(H,8,9)/b9-7-,18-8+,25-23-;
InChIKeyUKGPJNMIULRYCW-YUEIJHAMSA-N
MW516.69 g/mol
LogP5.93
Rot. Bonds7

About benzoic acid;(2Z,4E)-1-[4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-1-yl]-N,5-dimethylhepta-2,4-dien-1-imine

benzoic acid;(2Z,4E)-1-[4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-1-yl]-N,5-dimethylhepta-2,4-dien-1-imine (PubChem CID 166461051) has the molecular formula C31H40N4O3 and a molecular weight of 516.69 g/mol. Its IUPAC name is benzoic acid;(2Z,4E)-1-[4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-1-yl]-N,5-dimethylhepta-2,4-dien-1-imine.

Molecular Properties

Compound Namebenzoic acid;(2Z,4E)-1-[4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-1-yl]-N,5-dimethylhepta-2,4-dien-1-imine
PubChem CID166461051
Molecular FormulaC31H40N4O3
Molecular Weight516.69 g/mol
Exact Mass516.31
IUPAC Namebenzoic acid;(2Z,4E)-1-[4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-1-yl]-N,5-dimethylhepta-2,4-dien-1-imine
SMILESCC/C(C)=C/C=C\C(=N\C)N1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)CC1.O=C(O)c1ccccc1
InChIInChI=1S/C24H34N4O.C7H6O2/c1-6-18(2)8-7-9-23(25-4)28-14-12-27(13-15-28)17-21-20-10-11-26-24(20)19(3)16-22(21)29-5;8-7(9)6-4-2-1-3-5-6/h7-11,16,26H,6,12-15,17H2,1-5H3;1-5H,(H,8,9)/b9-7-,18-8+,25-23-;
InChIKeyUKGPJNMIULRYCW-YUEIJHAMSA-N
XLogP5.93
TPSA81.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.69
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze benzoic acid;(2Z,4E)-1-[4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-1-yl]-N,5-dimethylhepta-2,4-dien-1-imine with MolForge

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Related Compounds

benzoic acid;4-[(4-cyclopropylpiperidin-1-yl)methyl]-5-methoxy-7-methyl-1H-indole
CID 166158520
benzoic acid;4-[[4-(1,1-difluoropropan-2-yl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole
CID 166461004
4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;methyl benzoate
CID 166460944
5-methoxy-7-methyl-4-(piperazin-1-ylmethyl)-1H-indole;methyl benzoate
CID 166460978
2-aminobenzoic acid;4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;ethane
CID 171840343
benzoic acid;5-methoxy-7-methyl-4-[[4-(3-methylsulfonylazetidin-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1H-indole
CID 166158718
ethane;5-methoxy-7-methyl-4-[(4-pyridazin-3-ylpiperazin-1-yl)methyl]-1H-indole;methyl benzoate
CID 166461011
3-(azetidin-1-yl)benzoic acid;4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methyl-1H-indole
CID 176939960
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]azepan-2-yl]benzoic acid
CID 90466744
4-[[4-(3-fluoropropyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole
CID 166460896
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid
CID 166460827
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4,4-dimethylpiperidin-2-yl]benzoic acid
CID 90466446

Frequently Asked Questions

What is the IUPAC name of benzoic acid;(2Z,4E)-1-[4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-1-yl]-N,5-dimethylhepta-2,4-dien-1-imine?
The IUPAC name of benzoic acid;(2Z,4E)-1-[4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-1-yl]-N,5-dimethylhepta-2,4-dien-1-imine (CID 166461051) is benzoic acid;(2Z,4E)-1-[4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-1-yl]-N,5-dimethylhepta-2,4-dien-1-imine.
What is the SMILES notation for benzoic acid;(2Z,4E)-1-[4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-1-yl]-N,5-dimethylhepta-2,4-dien-1-imine?
The canonical SMILES for benzoic acid;(2Z,4E)-1-[4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-1-yl]-N,5-dimethylhepta-2,4-dien-1-imine is CC/C(C)=C/C=C\C(=N\C)N1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)CC1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;(2Z,4E)-1-[4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-1-yl]-N,5-dimethylhepta-2,4-dien-1-imine?
The InChIKey is UKGPJNMIULRYCW-YUEIJHAMSA-N. The full InChI is InChI=1S/C24H34N4O.C7H6O2/c1-6-18(2)8-7-9-23(25-4)28-14-12-27(13-15-28)17-21-20-10-11-26-24(20)19(3)16-22(21)29-5;8-7(9)6-4-2-1-3-5-6/h7-11,16,26H,6,12-15,17H2,1-5H3;1-5H,(H,8,9)/b9-7-,18-8+,25-23-;.
What are the key properties of benzoic acid;(2Z,4E)-1-[4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-1-yl]-N,5-dimethylhepta-2,4-dien-1-imine?
benzoic acid;(2Z,4E)-1-[4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-1-yl]-N,5-dimethylhepta-2,4-dien-1-imine has a molecular weight of 516.69 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;(2Z,4E)-1-[4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-1-yl]-N,5-dimethylhepta-2,4-dien-1-imine is sourced from PubChem (CID 166461051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).