[1-(4-aminophenyl)-3-(1H-indol-2-yl)propan-2-yl] formate

C18H18N2O2 — CID 174506903

IUPAC[1-(4-aminophenyl)-3-(1H-indol-2-yl)propan-2-yl] formate
SMILESNc1ccc(CC(Cc2cc3ccccc3[nH]2)OC=O)cc1
InChIInChI=1S/C18H18N2O2/c19-15-7-5-13(6-8-15)9-17(22-12-21)11-16-10-14-3-1-2-4-18(14)20-16/h1-8,10,12,17,20H,9,11,19H2
InChIKeyBJCNIKYKQISDOC-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.08
Rot. Bonds6

About [1-(4-aminophenyl)-3-(1H-indol-2-yl)propan-2-yl] formate

[1-(4-aminophenyl)-3-(1H-indol-2-yl)propan-2-yl] formate (PubChem CID 174506903) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is [1-(4-aminophenyl)-3-(1H-indol-2-yl)propan-2-yl] formate.

Molecular Properties

Compound Name[1-(4-aminophenyl)-3-(1H-indol-2-yl)propan-2-yl] formate
PubChem CID174506903
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name[1-(4-aminophenyl)-3-(1H-indol-2-yl)propan-2-yl] formate
SMILESNc1ccc(CC(Cc2cc3ccccc3[nH]2)OC=O)cc1
InChIInChI=1S/C18H18N2O2/c19-15-7-5-13(6-8-15)9-17(22-12-21)11-16-10-14-3-1-2-4-18(14)20-16/h1-8,10,12,17,20H,9,11,19H2
InChIKeyBJCNIKYKQISDOC-UHFFFAOYSA-N
XLogP3.08
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(1H-indol-2-yl)ethanamine;hydroiodide
CID 175201769
dimethyl 2-(1H-indol-2-ylmethyl)propanedioate
CID 132519173
(2S)-3-(1H-indol-2-yl)-2-(methylamino)propanal
CID 135189875
1-(1H-indol-2-yl)butan-2-amine
CID 54026892
2-azaniumyl-3-(1H-indol-2-yl)propanoate
CID 23278059
N-(1H-indol-2-ylmethyl)formamide
CID 54534530
(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-2-yl)propanoic acid
CID 14678463
3-(1H-indol-2-yl)-2-methylpropanoic acid
CID 22476899
formamide;2-pentyl-1H-indole;piperazine
CID 174799337
2-[2-(4-bromophenyl)ethyl]-1H-indole
CID 144993439
4-(1H-indol-2-yl)-2-methylbutan-2-amine
CID 116995131
2-(2,3,3-trimethylbutyl)-1H-indole
CID 23522829

Frequently Asked Questions

What is the IUPAC name of [1-(4-aminophenyl)-3-(1H-indol-2-yl)propan-2-yl] formate?
The IUPAC name of [1-(4-aminophenyl)-3-(1H-indol-2-yl)propan-2-yl] formate (CID 174506903) is [1-(4-aminophenyl)-3-(1H-indol-2-yl)propan-2-yl] formate.
What is the SMILES notation for [1-(4-aminophenyl)-3-(1H-indol-2-yl)propan-2-yl] formate?
The canonical SMILES for [1-(4-aminophenyl)-3-(1H-indol-2-yl)propan-2-yl] formate is Nc1ccc(CC(Cc2cc3ccccc3[nH]2)OC=O)cc1.
What is the InChIKey of [1-(4-aminophenyl)-3-(1H-indol-2-yl)propan-2-yl] formate?
The InChIKey is BJCNIKYKQISDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c19-15-7-5-13(6-8-15)9-17(22-12-21)11-16-10-14-3-1-2-4-18(14)20-16/h1-8,10,12,17,20H,9,11,19H2.
What are the key properties of [1-(4-aminophenyl)-3-(1H-indol-2-yl)propan-2-yl] formate?
[1-(4-aminophenyl)-3-(1H-indol-2-yl)propan-2-yl] formate has a molecular weight of 294.35 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-aminophenyl)-3-(1H-indol-2-yl)propan-2-yl] formate is sourced from PubChem (CID 174506903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).