1-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)urea

C17H16N4O3 — CID 4584277

IUPAC1-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)urea
SMILESO=C(NCCc1c[nH]c2ccccc12)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16N4O3/c22-17(20-13-5-7-14(8-6-13)21(23)24)18-10-9-12-11-19-16-4-2-1-3-15(12)16/h1-8,11,19H,9-10H2,(H2,18,20,22)
InChIKeyKNHHRWUEOLEHCI-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.44
Rot. Bonds5

About 1-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)urea

1-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)urea (PubChem CID 4584277) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 1-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)urea
PubChem CID4584277
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name1-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)urea
SMILESO=C(NCCc1c[nH]c2ccccc12)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16N4O3/c22-17(20-13-5-7-14(8-6-13)21(23)24)18-10-9-12-11-19-16-4-2-1-3-15(12)16/h1-8,11,19H,9-10H2,(H2,18,20,22)
InChIKeyKNHHRWUEOLEHCI-UHFFFAOYSA-N
XLogP3.44
TPSA100.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.44
H-Bond Donors ≤ 53
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

1-[2-(1H-indol-3-yl)ethyl]-3-(4-sulfamoylphenyl)urea
CID 24650587
1-[2-(1H-indol-3-yl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea
CID 108871937
ethyl 4-[2-(1H-indol-3-yl)ethylcarbamoylamino]benzoate
CID 3294700
1-(3,5-dibromophenyl)-3-[2-(1H-indol-3-yl)ethyl]urea
CID 155514959
1-(3,5-difluorophenyl)-3-[2-(1H-indol-3-yl)ethyl]urea
CID 20757249
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 110996501
1-(2-hydroxyethyl)-3-[2-(1H-indol-3-yl)ethyl]urea
CID 110894130
methyl N-[3-[2-(1H-indol-3-yl)ethylcarbamoylamino]phenyl]carbamate
CID 51118943
1-(2,3-dimethylquinoxalin-6-yl)-3-[2-(1H-indol-3-yl)ethyl]urea
CID 108885678
1-[2-(1H-indol-3-yl)ethyl]-3-(2-methylphenyl)urea
CID 2238398
N-[2-(1H-indol-3-yl)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55702555
1-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)urea
CID 112840095

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)urea (CID 4584277) is 1-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)urea is O=C(NCCc1c[nH]c2ccccc12)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)urea?
The InChIKey is KNHHRWUEOLEHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c22-17(20-13-5-7-14(8-6-13)21(23)24)18-10-9-12-11-19-16-4-2-1-3-15(12)16/h1-8,11,19H,9-10H2,(H2,18,20,22).
What are the key properties of 1-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)urea?
1-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)urea has a molecular weight of 324.34 g/mol, XLogP of 3.44, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 4584277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).