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

C41H48ClN3O5 — CID 89313097

IUPAC2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl (2E,4E,6E,8E)-2-amino-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILESCOc1ccc2c(c1)c(CC(=O)NCCOC(=O)/C(N)=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C41H48ClN3O5/c1-26(13-19-35-27(2)12-9-21-41(35,5)6)10-8-11-28(3)38(43)40(48)50-23-22-44-37(46)25-33-29(4)45(36-20-18-32(49-7)24-34(33)36)39(47)30-14-16-31(42)17-15-30/h8,10-11,13-20,24H,9,12,21-23,25,43H2,1-7H3,(H,44,46)/b11-8+,19-13+,26-10+,38-28+
InChIKeyTUXYIXOWFRVWGS-HWNPNXKGSA-N
MW698.30 g/mol
LogP8.32
Rot. Bonds12

About 2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl (2E,4E,6E,8E)-2-amino-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 (2E,4E,6E,8E)-2-amino-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (PubChem CID 89313097) has the molecular formula C41H48ClN3O5 and a molecular weight of 698.30 g/mol. Its IUPAC name is 2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl (2E,4E,6E,8E)-2-amino-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 (2E,4E,6E,8E)-2-amino-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
PubChem CID89313097
Molecular FormulaC41H48ClN3O5
Molecular Weight698.30 g/mol
Exact Mass697.33
IUPAC Name2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl (2E,4E,6E,8E)-2-amino-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILESCOc1ccc2c(c1)c(CC(=O)NCCOC(=O)/C(N)=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C41H48ClN3O5/c1-26(13-19-35-27(2)12-9-21-41(35,5)6)10-8-11-28(3)38(43)40(48)50-23-22-44-37(46)25-33-29(4)45(36-20-18-32(49-7)24-34(33)36)39(47)30-14-16-31(42)17-15-30/h8,10-11,13-20,24H,9,12,21-23,25,43H2,1-7H3,(H,44,46)/b11-8+,19-13+,26-10+,38-28+
InChIKeyTUXYIXOWFRVWGS-HWNPNXKGSA-N
XLogP8.32
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.30
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

(2Z,4E,6E,8E)-N-[5-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-4-oxopentyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 158058008
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(3-methoxypropyl)acetamide
CID 27556066
2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethylcarbamic acid
CID 66813186
N-(4-acetamidobutyl)-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide
CID 59342785
2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl selenocyanate
CID 134689877
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(3,4-dimethylphenyl)sulfanylethyl]acetamide
CID 4846586
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 2574385
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-cyclopentylacetamide
CID 1265009
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 4857725
2-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyldisulfanyl]ethyl nitrate
CID 54577978
2-(2-methoxyethyldisulfanyl)ethyl N-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]carbamate
CID 58608014
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(2-methylbutan-2-yl)acetamide
CID 7935529

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl (2E,4E,6E,8E)-2-amino-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 (2E,4E,6E,8E)-2-amino-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (CID 89313097) is 2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl (2E,4E,6E,8E)-2-amino-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 (2E,4E,6E,8E)-2-amino-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 (2E,4E,6E,8E)-2-amino-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(N)=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 (2E,4E,6E,8E)-2-amino-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The InChIKey is TUXYIXOWFRVWGS-HWNPNXKGSA-N. The full InChI is InChI=1S/C41H48ClN3O5/c1-26(13-19-35-27(2)12-9-21-41(35,5)6)10-8-11-28(3)38(43)40(48)50-23-22-44-37(46)25-33-29(4)45(36-20-18-32(49-7)24-34(33)36)39(47)30-14-16-31(42)17-15-30/h8,10-11,13-20,24H,9,12,21-23,25,43H2,1-7H3,(H,44,46)/b11-8+,19-13+,26-10+,38-28+.
What are the key properties of 2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl (2E,4E,6E,8E)-2-amino-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 (2E,4E,6E,8E)-2-amino-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate has a molecular weight of 698.30 g/mol, XLogP of 8.32, 12 rotatable bonds, 2 hydrogen bond donors, and 7 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 (2E,4E,6E,8E)-2-amino-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate is sourced from PubChem (CID 89313097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).