2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

C41H47ClN2O5 — CID 24824244

IUPAC2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILESCOc1ccc2c(c1)c(CC(=O)NCCOC(=O)/C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C41H47ClN2O5/c1-27(13-19-36-29(3)12-9-21-41(36,5)6)10-8-11-28(2)24-39(46)49-23-22-43-38(45)26-34-30(4)44(37-20-18-33(48-7)25-35(34)37)40(47)31-14-16-32(42)17-15-31/h8,10-11,13-20,24-25H,9,12,21-23,26H2,1-7H3,(H,43,45)/b11-8+,19-13+,27-10+,28-24-
InChIKeyGIJZHRLBXSXVIO-NZORCCBFSA-N
MW683.29 g/mol
LogP9.03
Rot. Bonds12

About 2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (PubChem CID 24824244) has the molecular formula C41H47ClN2O5 and a molecular weight of 683.29 g/mol. Its IUPAC name is 2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Name2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
PubChem CID24824244
Molecular FormulaC41H47ClN2O5
Molecular Weight683.29 g/mol
Exact Mass682.32
IUPAC Name2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILESCOc1ccc2c(c1)c(CC(=O)NCCOC(=O)/C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C41H47ClN2O5/c1-27(13-19-36-29(3)12-9-21-41(36,5)6)10-8-11-28(2)24-39(46)49-23-22-43-38(45)26-34-30(4)44(37-20-18-33(48-7)25-35(34)37)40(47)31-14-16-32(42)17-15-31/h8,10-11,13-20,24-25H,9,12,21-23,26H2,1-7H3,(H,43,45)/b11-8+,19-13+,27-10+,28-24-
InChIKeyGIJZHRLBXSXVIO-NZORCCBFSA-N
XLogP9.03
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.29
LogP ≤ 59.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The IUPAC name of 2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (CID 24824244) is 2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate.
What is the SMILES notation for 2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The canonical SMILES for 2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate is COc1ccc2c(c1)c(CC(=O)NCCOC(=O)/C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The InChIKey is GIJZHRLBXSXVIO-NZORCCBFSA-N. The full InChI is InChI=1S/C41H47ClN2O5/c1-27(13-19-36-29(3)12-9-21-41(36,5)6)10-8-11-28(2)24-39(46)49-23-22-43-38(45)26-34-30(4)44(37-20-18-33(48-7)25-35(34)37)40(47)31-14-16-32(42)17-15-31/h8,10-11,13-20,24-25H,9,12,21-23,26H2,1-7H3,(H,43,45)/b11-8+,19-13+,27-10+,28-24-.
What are the key properties of 2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate has a molecular weight of 683.29 g/mol, XLogP of 9.03, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate is sourced from PubChem (CID 24824244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).