[1-benzyl-4-[[(2R)-2-ethylhexanoyl]amino]indol-5-yl] N,N-diethylcarbamate

C28H37N3O3 — CID 92770629

IUPAC[1-benzyl-4-[[(2R)-2-ethylhexanoyl]amino]indol-5-yl] N,N-diethylcarbamate
SMILESCCCC[C@@H](CC)C(=O)Nc1c(OC(=O)N(CC)CC)ccc2c1ccn2Cc1ccccc1
InChIInChI=1S/C28H37N3O3/c1-5-9-15-22(6-2)27(32)29-26-23-18-19-31(20-21-13-11-10-12-14-21)24(23)16-17-25(26)34-28(33)30(7-3)8-4/h10-14,16-19,22H,5-9,15,20H2,1-4H3,(H,29,32)/t22-/m1/s1
InChIKeyRFPOVLROMPFVTD-JOCHJYFZSA-N
MW463.62 g/mol
LogP6.69
Rot. Bonds11

About [1-benzyl-4-[[(2R)-2-ethylhexanoyl]amino]indol-5-yl] N,N-diethylcarbamate

[1-benzyl-4-[[(2R)-2-ethylhexanoyl]amino]indol-5-yl] N,N-diethylcarbamate (PubChem CID 92770629) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is [1-benzyl-4-[[(2R)-2-ethylhexanoyl]amino]indol-5-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[1-benzyl-4-[[(2R)-2-ethylhexanoyl]amino]indol-5-yl] N,N-diethylcarbamate
PubChem CID92770629
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC Name[1-benzyl-4-[[(2R)-2-ethylhexanoyl]amino]indol-5-yl] N,N-diethylcarbamate
SMILESCCCC[C@@H](CC)C(=O)Nc1c(OC(=O)N(CC)CC)ccc2c1ccn2Cc1ccccc1
InChIInChI=1S/C28H37N3O3/c1-5-9-15-22(6-2)27(32)29-26-23-18-19-31(20-21-13-11-10-12-14-21)24(23)16-17-25(26)34-28(33)30(7-3)8-4/h10-14,16-19,22H,5-9,15,20H2,1-4H3,(H,29,32)/t22-/m1/s1
InChIKeyRFPOVLROMPFVTD-JOCHJYFZSA-N
XLogP6.69
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-chloropropanoylamino)-1-[(3-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46086039
[1-[(2-chlorophenyl)methyl]-4-[[(2S)-2-chloropropanoyl]amino]indol-5-yl] N,N-diethylcarbamate
CID 92770922
[4-[[2-(4-fluorophenyl)acetyl]amino]-1-[(4-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46086151
[4-[(2,6-dichlorobenzoyl)amino]-1-[(4-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46086034
[1-[(4-fluorophenyl)methyl]-4-[(2,3,4-trifluorobenzoyl)amino]indol-5-yl] N,N-diethylcarbamate
CID 46086113
[1-[(4-chlorophenyl)methyl]-4-[(3,4-dimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate
CID 46086160
[1-[(3-fluorophenyl)methyl]-4-[(3,4,5-trimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate
CID 46086041
[1-[(3-fluorophenyl)methyl]-4-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]indol-5-yl] N,N-diethylcarbamate
CID 46086123
[1-[(3-benzoylphenyl)methyl]-4-(4-cyanophenyl)indol-5-yl] N,N-diethylcarbamate
CID 46084979
[4-(3-chloro-4-fluorophenyl)-1-[(3,5-dimethoxyphenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085416
[4-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085597
[4-(3,4-dimethoxyphenyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085322

Frequently Asked Questions

What is the IUPAC name of [1-benzyl-4-[[(2R)-2-ethylhexanoyl]amino]indol-5-yl] N,N-diethylcarbamate?
The IUPAC name of [1-benzyl-4-[[(2R)-2-ethylhexanoyl]amino]indol-5-yl] N,N-diethylcarbamate (CID 92770629) is [1-benzyl-4-[[(2R)-2-ethylhexanoyl]amino]indol-5-yl] N,N-diethylcarbamate.
What is the SMILES notation for [1-benzyl-4-[[(2R)-2-ethylhexanoyl]amino]indol-5-yl] N,N-diethylcarbamate?
The canonical SMILES for [1-benzyl-4-[[(2R)-2-ethylhexanoyl]amino]indol-5-yl] N,N-diethylcarbamate is CCCC[C@@H](CC)C(=O)Nc1c(OC(=O)N(CC)CC)ccc2c1ccn2Cc1ccccc1.
What is the InChIKey of [1-benzyl-4-[[(2R)-2-ethylhexanoyl]amino]indol-5-yl] N,N-diethylcarbamate?
The InChIKey is RFPOVLROMPFVTD-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-5-9-15-22(6-2)27(32)29-26-23-18-19-31(20-21-13-11-10-12-14-21)24(23)16-17-25(26)34-28(33)30(7-3)8-4/h10-14,16-19,22H,5-9,15,20H2,1-4H3,(H,29,32)/t22-/m1/s1.
What are the key properties of [1-benzyl-4-[[(2R)-2-ethylhexanoyl]amino]indol-5-yl] N,N-diethylcarbamate?
[1-benzyl-4-[[(2R)-2-ethylhexanoyl]amino]indol-5-yl] N,N-diethylcarbamate has a molecular weight of 463.62 g/mol, XLogP of 6.69, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-4-[[(2R)-2-ethylhexanoyl]amino]indol-5-yl] N,N-diethylcarbamate is sourced from PubChem (CID 92770629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).