N-[3-cyclobutyl-5-hydroxy-4-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]phenyl]-4-[[2,3-dimethyl-1-(5-methylheptyl)indol-5-yl]methyl]benzamide

C45H56N2O2 — CID 145192554

IUPACN-[3-cyclobutyl-5-hydroxy-4-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]phenyl]-4-[[2,3-dimethyl-1-(5-methylheptyl)indol-5-yl]methyl]benzamide
SMILESC/C=C\C(=C/C=C/CC)c1c(O)cc(NC(=O)c2ccc(Cc3ccc4c(c3)c(C)c(C)n4CCCCC(C)CC)cc2)cc1C1CCC1
InChIInChI=1S/C45H56N2O2/c1-7-10-11-17-37(15-8-2)44-41(36-18-14-19-36)29-39(30-43(44)48)46-45(49)38-23-20-34(21-24-38)27-35-22-25-42-40(28-35)32(5)33(6)47(42)26-13-12-16-31(4)9-3/h8,10-11,15,17,20-25,28-31,36,48H,7,9,12-14,16,18-19,26-27H2,1-6H3,(H,46,49)/b11-10+,15-8-,37-17+
InChIKeyRJUGWHMLKHHDPC-YYTAWZHPSA-N
MW656.96 g/mol
LogP12.22
Rot. Bonds15

About N-[3-cyclobutyl-5-hydroxy-4-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]phenyl]-4-[[2,3-dimethyl-1-(5-methylheptyl)indol-5-yl]methyl]benzamide

N-[3-cyclobutyl-5-hydroxy-4-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]phenyl]-4-[[2,3-dimethyl-1-(5-methylheptyl)indol-5-yl]methyl]benzamide (PubChem CID 145192554) has the molecular formula C45H56N2O2 and a molecular weight of 656.96 g/mol. Its IUPAC name is N-[3-cyclobutyl-5-hydroxy-4-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]phenyl]-4-[[2,3-dimethyl-1-(5-methylheptyl)indol-5-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[3-cyclobutyl-5-hydroxy-4-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]phenyl]-4-[[2,3-dimethyl-1-(5-methylheptyl)indol-5-yl]methyl]benzamide
PubChem CID145192554
Molecular FormulaC45H56N2O2
Molecular Weight656.96 g/mol
Exact Mass656.43
IUPAC NameN-[3-cyclobutyl-5-hydroxy-4-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]phenyl]-4-[[2,3-dimethyl-1-(5-methylheptyl)indol-5-yl]methyl]benzamide
SMILESC/C=C\C(=C/C=C/CC)c1c(O)cc(NC(=O)c2ccc(Cc3ccc4c(c3)c(C)c(C)n4CCCCC(C)CC)cc2)cc1C1CCC1
InChIInChI=1S/C45H56N2O2/c1-7-10-11-17-37(15-8-2)44-41(36-18-14-19-36)29-39(30-43(44)48)46-45(49)38-23-20-34(21-24-38)27-35-22-25-42-40(28-35)32(5)33(6)47(42)26-13-12-16-31(4)9-3/h8,10-11,15,17,20-25,28-31,36,48H,7,9,12-14,16,18-19,26-27H2,1-6H3,(H,46,49)/b11-10+,15-8-,37-17+
InChIKeyRJUGWHMLKHHDPC-YYTAWZHPSA-N
XLogP12.22
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.96
LogP ≤ 512.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyclobutyl-5-hydroxy-4-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]phenyl]-4-[[2,3-dimethyl-1-(5-methylheptyl)indol-5-yl]methyl]benzamide?
The IUPAC name of N-[3-cyclobutyl-5-hydroxy-4-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]phenyl]-4-[[2,3-dimethyl-1-(5-methylheptyl)indol-5-yl]methyl]benzamide (CID 145192554) is N-[3-cyclobutyl-5-hydroxy-4-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]phenyl]-4-[[2,3-dimethyl-1-(5-methylheptyl)indol-5-yl]methyl]benzamide.
What is the SMILES notation for N-[3-cyclobutyl-5-hydroxy-4-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]phenyl]-4-[[2,3-dimethyl-1-(5-methylheptyl)indol-5-yl]methyl]benzamide?
The canonical SMILES for N-[3-cyclobutyl-5-hydroxy-4-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]phenyl]-4-[[2,3-dimethyl-1-(5-methylheptyl)indol-5-yl]methyl]benzamide is C/C=C\C(=C/C=C/CC)c1c(O)cc(NC(=O)c2ccc(Cc3ccc4c(c3)c(C)c(C)n4CCCCC(C)CC)cc2)cc1C1CCC1.
What is the InChIKey of N-[3-cyclobutyl-5-hydroxy-4-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]phenyl]-4-[[2,3-dimethyl-1-(5-methylheptyl)indol-5-yl]methyl]benzamide?
The InChIKey is RJUGWHMLKHHDPC-YYTAWZHPSA-N. The full InChI is InChI=1S/C45H56N2O2/c1-7-10-11-17-37(15-8-2)44-41(36-18-14-19-36)29-39(30-43(44)48)46-45(49)38-23-20-34(21-24-38)27-35-22-25-42-40(28-35)32(5)33(6)47(42)26-13-12-16-31(4)9-3/h8,10-11,15,17,20-25,28-31,36,48H,7,9,12-14,16,18-19,26-27H2,1-6H3,(H,46,49)/b11-10+,15-8-,37-17+.
What are the key properties of N-[3-cyclobutyl-5-hydroxy-4-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]phenyl]-4-[[2,3-dimethyl-1-(5-methylheptyl)indol-5-yl]methyl]benzamide?
N-[3-cyclobutyl-5-hydroxy-4-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]phenyl]-4-[[2,3-dimethyl-1-(5-methylheptyl)indol-5-yl]methyl]benzamide has a molecular weight of 656.96 g/mol, XLogP of 12.22, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyclobutyl-5-hydroxy-4-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]phenyl]-4-[[2,3-dimethyl-1-(5-methylheptyl)indol-5-yl]methyl]benzamide is sourced from PubChem (CID 145192554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).