N-benzyl-2-(1H-indol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine

C24H23N3O2 — CID 138903568

IUPACN-benzyl-2-(1H-indol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine
SMILESO=[N+]([O-])c1ccc(CN(CCc2c[nH]c3ccccc23)Cc2ccccc2)cc1
InChIInChI=1S/C24H23N3O2/c28-27(29)22-12-10-20(11-13-22)18-26(17-19-6-2-1-3-7-19)15-14-21-16-25-24-9-5-4-8-23(21)24/h1-13,16,25H,14-15,17-18H2
InChIKeyVKYPQIUXXFFWDJ-UHFFFAOYSA-N
MW385.47 g/mol
LogP5.32
Rot. Bonds8

About N-benzyl-2-(1H-indol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine

N-benzyl-2-(1H-indol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine (PubChem CID 138903568) has the molecular formula C24H23N3O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is N-benzyl-2-(1H-indol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-benzyl-2-(1H-indol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine
PubChem CID138903568
Molecular FormulaC24H23N3O2
Molecular Weight385.47 g/mol
Exact Mass385.18
IUPAC NameN-benzyl-2-(1H-indol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine
SMILESO=[N+]([O-])c1ccc(CN(CCc2c[nH]c3ccccc23)Cc2ccccc2)cc1
InChIInChI=1S/C24H23N3O2/c28-27(29)22-12-10-20(11-13-22)18-26(17-19-6-2-1-3-7-19)15-14-21-16-25-24-9-5-4-8-23(21)24/h1-13,16,25H,14-15,17-18H2
InChIKeyVKYPQIUXXFFWDJ-UHFFFAOYSA-N
XLogP5.32
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.47
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-dibenzyl-2-(4-nitrophenyl)ethanamine
CID 11057117
N,N-dibenzyl-2-(5-ethyl-1H-indol-3-yl)ethanamine
CID 175502813
3-[[4-[(4-nitrophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole
CID 4755188
2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]ethanol
CID 59737412
N,N-bis(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)ethanamine
CID 53494673
3-[(4-nitrophenyl)sulfanylmethyl]-1H-indole
CID 134095550
N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-nitrophenyl)carbamoyl-propylamino]acetamide
CID 3256886
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 110996501
3-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid
CID 90486114
2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 4057251
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-3-nitrobenzamide
CID 3297563
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzamide
CID 4136693

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(1H-indol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine?
The IUPAC name of N-benzyl-2-(1H-indol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine (CID 138903568) is N-benzyl-2-(1H-indol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine.
What is the SMILES notation for N-benzyl-2-(1H-indol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine?
The canonical SMILES for N-benzyl-2-(1H-indol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine is O=[N+]([O-])c1ccc(CN(CCc2c[nH]c3ccccc23)Cc2ccccc2)cc1.
What is the InChIKey of N-benzyl-2-(1H-indol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine?
The InChIKey is VKYPQIUXXFFWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2/c28-27(29)22-12-10-20(11-13-22)18-26(17-19-6-2-1-3-7-19)15-14-21-16-25-24-9-5-4-8-23(21)24/h1-13,16,25H,14-15,17-18H2.
What are the key properties of N-benzyl-2-(1H-indol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine?
N-benzyl-2-(1H-indol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine has a molecular weight of 385.47 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(1H-indol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine is sourced from PubChem (CID 138903568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).