[1-(2-ethoxyethyl)-4-[(3,4,5-trimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate

C27H35N3O7 — CID 46086179

IUPAC[1-(2-ethoxyethyl)-4-[(3,4,5-trimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate
SMILESCCOCCn1ccc2c(NC(=O)c3cc(OC)c(OC)c(OC)c3)c(OC(=O)N(CC)CC)ccc21
InChIInChI=1S/C27H35N3O7/c1-7-29(8-2)27(32)37-21-11-10-20-19(12-13-30(20)14-15-36-9-3)24(21)28-26(31)18-16-22(33-4)25(35-6)23(17-18)34-5/h10-13,16-17H,7-9,14-15H2,1-6H3,(H,28,31)
InChIKeyBCVSHUTYVCPMPC-UHFFFAOYSA-N
MW513.59 g/mol
LogP4.80
Rot. Bonds12

About [1-(2-ethoxyethyl)-4-[(3,4,5-trimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate

[1-(2-ethoxyethyl)-4-[(3,4,5-trimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate (PubChem CID 46086179) has the molecular formula C27H35N3O7 and a molecular weight of 513.59 g/mol. Its IUPAC name is [1-(2-ethoxyethyl)-4-[(3,4,5-trimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[1-(2-ethoxyethyl)-4-[(3,4,5-trimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate
PubChem CID46086179
Molecular FormulaC27H35N3O7
Molecular Weight513.59 g/mol
Exact Mass513.25
IUPAC Name[1-(2-ethoxyethyl)-4-[(3,4,5-trimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate
SMILESCCOCCn1ccc2c(NC(=O)c3cc(OC)c(OC)c(OC)c3)c(OC(=O)N(CC)CC)ccc21
InChIInChI=1S/C27H35N3O7/c1-7-29(8-2)27(32)37-21-11-10-20-19(12-13-30(20)14-15-36-9-3)24(21)28-26(31)18-16-22(33-4)25(35-6)23(17-18)34-5/h10-13,16-17H,7-9,14-15H2,1-6H3,(H,28,31)
InChIKeyBCVSHUTYVCPMPC-UHFFFAOYSA-N
XLogP4.80
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2-ethoxyethyl)-4-[(3,4,5-trimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate?
The IUPAC name of [1-(2-ethoxyethyl)-4-[(3,4,5-trimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate (CID 46086179) is [1-(2-ethoxyethyl)-4-[(3,4,5-trimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate.
What is the SMILES notation for [1-(2-ethoxyethyl)-4-[(3,4,5-trimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate?
The canonical SMILES for [1-(2-ethoxyethyl)-4-[(3,4,5-trimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate is CCOCCn1ccc2c(NC(=O)c3cc(OC)c(OC)c(OC)c3)c(OC(=O)N(CC)CC)ccc21.
What is the InChIKey of [1-(2-ethoxyethyl)-4-[(3,4,5-trimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate?
The InChIKey is BCVSHUTYVCPMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O7/c1-7-29(8-2)27(32)37-21-11-10-20-19(12-13-30(20)14-15-36-9-3)24(21)28-26(31)18-16-22(33-4)25(35-6)23(17-18)34-5/h10-13,16-17H,7-9,14-15H2,1-6H3,(H,28,31).
What are the key properties of [1-(2-ethoxyethyl)-4-[(3,4,5-trimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate?
[1-(2-ethoxyethyl)-4-[(3,4,5-trimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate has a molecular weight of 513.59 g/mol, XLogP of 4.80, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethoxyethyl)-4-[(3,4,5-trimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate is sourced from PubChem (CID 46086179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).