1-[(3-bromo-5-nitrophenyl)methyl]-2,3-dihydroindol-7-amine

C15H14BrN3O2 — CID 103351376

IUPAC1-[(3-bromo-5-nitrophenyl)methyl]-2,3-dihydroindol-7-amine
SMILESNc1cccc2c1N(Cc1cc(Br)cc([N+](=O)[O-])c1)CC2
InChIInChI=1S/C15H14BrN3O2/c16-12-6-10(7-13(8-12)19(20)21)9-18-5-4-11-2-1-3-14(17)15(11)18/h1-3,6-8H,4-5,9,17H2
InChIKeyKYQSGQVQMKDMBT-UHFFFAOYSA-N
MW348.20 g/mol
LogP3.50
Rot. Bonds3

About 1-[(3-bromo-5-nitrophenyl)methyl]-2,3-dihydroindol-7-amine

1-[(3-bromo-5-nitrophenyl)methyl]-2,3-dihydroindol-7-amine (PubChem CID 103351376) has the molecular formula C15H14BrN3O2 and a molecular weight of 348.20 g/mol. Its IUPAC name is 1-[(3-bromo-5-nitrophenyl)methyl]-2,3-dihydroindol-7-amine.

Molecular Properties

Compound Name1-[(3-bromo-5-nitrophenyl)methyl]-2,3-dihydroindol-7-amine
PubChem CID103351376
Molecular FormulaC15H14BrN3O2
Molecular Weight348.20 g/mol
Exact Mass347.03
IUPAC Name1-[(3-bromo-5-nitrophenyl)methyl]-2,3-dihydroindol-7-amine
SMILESNc1cccc2c1N(Cc1cc(Br)cc([N+](=O)[O-])c1)CC2
InChIInChI=1S/C15H14BrN3O2/c16-12-6-10(7-13(8-12)19(20)21)9-18-5-4-11-2-1-3-14(17)15(11)18/h1-3,6-8H,4-5,9,17H2
InChIKeyKYQSGQVQMKDMBT-UHFFFAOYSA-N
XLogP3.50
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-[(3-bromo-5-nitrophenyl)methyl]-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 166335427
1-(2-ethylsulfonylethyl)-2,3-dihydroindol-7-amine
CID 114456285
1-[(2,6-difluorophenyl)methyl]-2,3-dihydroindol-7-amine
CID 114930849
7-chloro-5-nitro-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole
CID 139382876
[1-[(3-bromo-5-nitrophenyl)methyl]pyrrolidin-2-yl]methanamine
CID 103351362
[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-2-yl]methanamine
CID 103351293
1-[(3-bromo-5-nitrophenyl)methyl]-3-methylpiperidin-4-amine
CID 103351352
1-[(2,6-dichloro-3-pyridinyl)methyl]-2,3-dihydroindol-7-amine
CID 106994975
3-(7-amino-2,3-dihydroindol-1-yl)propanoic acid
CID 114456211
1-[(3-bromo-5-fluorophenyl)methyl]-2,3-dihydroindol-4-amine
CID 79706988
1-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-2,3-dihydroindol-7-amine
CID 114456583
N-[[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 103351356

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-nitrophenyl)methyl]-2,3-dihydroindol-7-amine?
The IUPAC name of 1-[(3-bromo-5-nitrophenyl)methyl]-2,3-dihydroindol-7-amine (CID 103351376) is 1-[(3-bromo-5-nitrophenyl)methyl]-2,3-dihydroindol-7-amine.
What is the SMILES notation for 1-[(3-bromo-5-nitrophenyl)methyl]-2,3-dihydroindol-7-amine?
The canonical SMILES for 1-[(3-bromo-5-nitrophenyl)methyl]-2,3-dihydroindol-7-amine is Nc1cccc2c1N(Cc1cc(Br)cc([N+](=O)[O-])c1)CC2.
What is the InChIKey of 1-[(3-bromo-5-nitrophenyl)methyl]-2,3-dihydroindol-7-amine?
The InChIKey is KYQSGQVQMKDMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O2/c16-12-6-10(7-13(8-12)19(20)21)9-18-5-4-11-2-1-3-14(17)15(11)18/h1-3,6-8H,4-5,9,17H2.
What are the key properties of 1-[(3-bromo-5-nitrophenyl)methyl]-2,3-dihydroindol-7-amine?
1-[(3-bromo-5-nitrophenyl)methyl]-2,3-dihydroindol-7-amine has a molecular weight of 348.20 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-nitrophenyl)methyl]-2,3-dihydroindol-7-amine is sourced from PubChem (CID 103351376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).