[6-[[3-(1H-indol-3-yl)-3-oxopropyl]amino]-5-methyl-6-oxohexyl] 3,4,5-trimethoxybenzoate

C28H34N2O7 — CID 170858237

IUPAC[6-[[3-(1H-indol-3-yl)-3-oxopropyl]amino]-5-methyl-6-oxohexyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCCCCC(C)C(=O)NCCC(=O)c2c[nH]c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C28H34N2O7/c1-18(27(32)29-13-12-23(31)21-17-30-22-11-6-5-10-20(21)22)9-7-8-14-37-28(33)19-15-24(34-2)26(36-4)25(16-19)35-3/h5-6,10-11,15-18,30H,7-9,12-14H2,1-4H3,(H,29,32)
InChIKeyMHDKJDGONIGBSJ-UHFFFAOYSA-N
MW510.59 g/mol
LogP4.55
Rot. Bonds14

About [6-[[3-(1H-indol-3-yl)-3-oxopropyl]amino]-5-methyl-6-oxohexyl] 3,4,5-trimethoxybenzoate

[6-[[3-(1H-indol-3-yl)-3-oxopropyl]amino]-5-methyl-6-oxohexyl] 3,4,5-trimethoxybenzoate (PubChem CID 170858237) has the molecular formula C28H34N2O7 and a molecular weight of 510.59 g/mol. Its IUPAC name is [6-[[3-(1H-indol-3-yl)-3-oxopropyl]amino]-5-methyl-6-oxohexyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[6-[[3-(1H-indol-3-yl)-3-oxopropyl]amino]-5-methyl-6-oxohexyl] 3,4,5-trimethoxybenzoate
PubChem CID170858237
Molecular FormulaC28H34N2O7
Molecular Weight510.59 g/mol
Exact Mass510.24
IUPAC Name[6-[[3-(1H-indol-3-yl)-3-oxopropyl]amino]-5-methyl-6-oxohexyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCCCCC(C)C(=O)NCCC(=O)c2c[nH]c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C28H34N2O7/c1-18(27(32)29-13-12-23(31)21-17-30-22-11-6-5-10-20(21)22)9-7-8-14-37-28(33)19-15-24(34-2)26(36-4)25(16-19)35-3/h5-6,10-11,15-18,30H,7-9,12-14H2,1-4H3,(H,29,32)
InChIKeyMHDKJDGONIGBSJ-UHFFFAOYSA-N
XLogP4.55
TPSA115.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [6-[[3-(1H-indol-3-yl)-3-oxopropyl]amino]-5-methyl-6-oxohexyl] 3,4,5-trimethoxybenzoate with MolForge

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Related Compounds

[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 8013162
4-[ethyl-[2-(1H-indol-3-yl)ethyl]amino]butyl 3,4,5-trimethoxybenzoate
CID 14000
N'-(3,4,5-trimethoxybenzoyl)-1H-indole-3-carbohydrazide
CID 30455105
octyl 3,4,5-trimethoxybenzoate
CID 54343365
1-(1H-indol-3-yl)-3-methoxypropan-1-one
CID 163900089
[2-(1H-indol-3-yl)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate
CID 2472823
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate
CID 55325807
[2-(1H-indol-3-yl)-2-oxoethyl] 4-(3-methylbutoxy)benzoate
CID 4014387
4-[ethyl-[1-(2-methoxyphenyl)propan-2-yl]amino]butyl 3,4,5-trimethoxybenzoate
CID 3051147
1H-indol-3-yl-(3-methoxy-4-methylphenyl)methanone
CID 43339248
N'-(3-chloro-4,5-dimethoxybenzoyl)-1H-indole-3-carbohydrazide
CID 30455952
[2-(1H-indol-3-yl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 4035704

Frequently Asked Questions

What is the IUPAC name of [6-[[3-(1H-indol-3-yl)-3-oxopropyl]amino]-5-methyl-6-oxohexyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [6-[[3-(1H-indol-3-yl)-3-oxopropyl]amino]-5-methyl-6-oxohexyl] 3,4,5-trimethoxybenzoate (CID 170858237) is [6-[[3-(1H-indol-3-yl)-3-oxopropyl]amino]-5-methyl-6-oxohexyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [6-[[3-(1H-indol-3-yl)-3-oxopropyl]amino]-5-methyl-6-oxohexyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [6-[[3-(1H-indol-3-yl)-3-oxopropyl]amino]-5-methyl-6-oxohexyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCCCCC(C)C(=O)NCCC(=O)c2c[nH]c3ccccc23)cc(OC)c1OC.
What is the InChIKey of [6-[[3-(1H-indol-3-yl)-3-oxopropyl]amino]-5-methyl-6-oxohexyl] 3,4,5-trimethoxybenzoate?
The InChIKey is MHDKJDGONIGBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O7/c1-18(27(32)29-13-12-23(31)21-17-30-22-11-6-5-10-20(21)22)9-7-8-14-37-28(33)19-15-24(34-2)26(36-4)25(16-19)35-3/h5-6,10-11,15-18,30H,7-9,12-14H2,1-4H3,(H,29,32).
What are the key properties of [6-[[3-(1H-indol-3-yl)-3-oxopropyl]amino]-5-methyl-6-oxohexyl] 3,4,5-trimethoxybenzoate?
[6-[[3-(1H-indol-3-yl)-3-oxopropyl]amino]-5-methyl-6-oxohexyl] 3,4,5-trimethoxybenzoate has a molecular weight of 510.59 g/mol, XLogP of 4.55, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[3-(1H-indol-3-yl)-3-oxopropyl]amino]-5-methyl-6-oxohexyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 170858237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).