3-[2-(3-aminophenyl)-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropan-1-ol

C21H25BrN2O — CID 159907505

IUPAC3-[2-(3-aminophenyl)-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropan-1-ol
SMILESCCn1c(-c2cccc(N)c2)c(CC(C)(C)CO)c2cc(Br)ccc21
InChIInChI=1S/C21H25BrN2O/c1-4-24-19-9-8-15(22)11-17(19)18(12-21(2,3)13-25)20(24)14-6-5-7-16(23)10-14/h5-11,25H,4,12-13,23H2,1-3H3
InChIKeyBVGICZGZNVEEIU-UHFFFAOYSA-N
MW401.35 g/mol
LogP5.23
Rot. Bonds5

About 3-[2-(3-aminophenyl)-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropan-1-ol

3-[2-(3-aminophenyl)-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropan-1-ol (PubChem CID 159907505) has the molecular formula C21H25BrN2O and a molecular weight of 401.35 g/mol. Its IUPAC name is 3-[2-(3-aminophenyl)-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-[2-(3-aminophenyl)-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropan-1-ol
PubChem CID159907505
Molecular FormulaC21H25BrN2O
Molecular Weight401.35 g/mol
Exact Mass400.12
IUPAC Name3-[2-(3-aminophenyl)-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropan-1-ol
SMILESCCn1c(-c2cccc(N)c2)c(CC(C)(C)CO)c2cc(Br)ccc21
InChIInChI=1S/C21H25BrN2O/c1-4-24-19-9-8-15(22)11-17(19)18(12-21(2,3)13-25)20(24)14-6-5-7-16(23)10-14/h5-11,25H,4,12-13,23H2,1-3H3
InChIKeyBVGICZGZNVEEIU-UHFFFAOYSA-N
XLogP5.23
TPSA51.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.35
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-aminophenyl)-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-[2-(3-aminophenyl)-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropan-1-ol (CID 159907505) is 3-[2-(3-aminophenyl)-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-[2-(3-aminophenyl)-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-[2-(3-aminophenyl)-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropan-1-ol is CCn1c(-c2cccc(N)c2)c(CC(C)(C)CO)c2cc(Br)ccc21.
What is the InChIKey of 3-[2-(3-aminophenyl)-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropan-1-ol?
The InChIKey is BVGICZGZNVEEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O/c1-4-24-19-9-8-15(22)11-17(19)18(12-21(2,3)13-25)20(24)14-6-5-7-16(23)10-14/h5-11,25H,4,12-13,23H2,1-3H3.
What are the key properties of 3-[2-(3-aminophenyl)-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropan-1-ol?
3-[2-(3-aminophenyl)-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropan-1-ol has a molecular weight of 401.35 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-aminophenyl)-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 159907505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).