4-(4-bromo-2,3-dihydro-1H-inden-5-yl)-2-isocyanopyridine;5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine

C30H24BrN5 — CID 159604967

IUPAC4-(4-bromo-2,3-dihydro-1H-inden-5-yl)-2-isocyanopyridine;5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine
SMILES[C-]#[N+]c1cc(-c2ccc3c(c2Br)CCC3)ccn1.[C-]#[N+]c1cc(-c2ccc3c(c2N)CCC3)ccn1
InChIInChI=1S/C15H11BrN2.C15H13N3/c2*1-17-14-9-11(7-8-18-14)13-6-5-10-3-2-4-12(10)15(13)16/h5-9H,2-4H2;5-9H,2-4,16H2
InChIKeyMLYSDPRINOISHZ-UHFFFAOYSA-N
MW534.46 g/mol
LogP7.92
Rot. Bonds2

About 4-(4-bromo-2,3-dihydro-1H-inden-5-yl)-2-isocyanopyridine;5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine

4-(4-bromo-2,3-dihydro-1H-inden-5-yl)-2-isocyanopyridine;5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine (PubChem CID 159604967) has the molecular formula C30H24BrN5 and a molecular weight of 534.46 g/mol. Its IUPAC name is 4-(4-bromo-2,3-dihydro-1H-inden-5-yl)-2-isocyanopyridine;5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine.

Molecular Properties

Compound Name4-(4-bromo-2,3-dihydro-1H-inden-5-yl)-2-isocyanopyridine;5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine
PubChem CID159604967
Molecular FormulaC30H24BrN5
Molecular Weight534.46 g/mol
Exact Mass533.12
IUPAC Name4-(4-bromo-2,3-dihydro-1H-inden-5-yl)-2-isocyanopyridine;5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine
SMILES[C-]#[N+]c1cc(-c2ccc3c(c2Br)CCC3)ccn1.[C-]#[N+]c1cc(-c2ccc3c(c2N)CCC3)ccn1
InChIInChI=1S/C15H11BrN2.C15H13N3/c2*1-17-14-9-11(7-8-18-14)13-6-5-10-3-2-4-12(10)15(13)16/h5-9H,2-4H2;5-9H,2-4,16H2
InChIKeyMLYSDPRINOISHZ-UHFFFAOYSA-N
XLogP7.92
TPSA60.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.46
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(4-bromo-2,3-dihydro-1H-inden-5-yl)-2-isocyanopyridine;5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(10-bromoanthracen-9-yl)-N-phenylpyridin-2-amine
CID 59390734
N-(10-bromoanthracen-9-yl)-3-phenylpyridin-2-amine
CID 87440016
8-(8-Bromonaphthalen-1-yl)-15-phenyl-6,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene
CID 135279987
N-(3-bromoanthracen-9-yl)-3-phenylpyridin-2-amine
CID 141227823
11-(3-bromophenyl)-12H-pyrido[3,4-c][1,9]phenanthrolin-1-amine
CID 153929891
4-(4-bromo-2,3-dihydro-1H-inden-5-yl)-2-isocyanopyridine
CID 155761067
5-bromo-2,3-dihydro-1H-inden-4-amine;5-pyridin-4-yl-2,3-dihydro-1H-inden-4-amine
CID 157337182
N-(12-bromochrysen-6-yl)-N-naphthalen-2-ylpyridin-2-amine;12-N-naphthalen-2-yl-6-N-phenyl-12-N-pyridin-2-yl-6-N-(9,9'-spirobi[fluorene]-4-yl)chrysene-6,12-diamine;N-phenyl-9,9'-spirobi[fluorene]-4-amine
CID 157615680
4-(2-Bromo-5-fluoro-3-propan-2-ylphenyl)-2-isocyanopyridine;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline
CID 158631552
5-bromo-2,3-dihydro-1H-inden-4-amine;pyridin-4-ylboronic acid;5-pyridin-4-yl-2,3-dihydro-1H-inden-4-amine
CID 159177898
4-bromo-2-isocyanopyridine;5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine
CID 159333546
N-(6-bromopyren-1-yl)-N-(9,9-dimethylfluoren-4-yl)pyridin-2-amine;1,6-dibromopyrene;N-(9,9-dimethylfluoren-4-yl)pyridin-2-amine
CID 159850117

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2,3-dihydro-1H-inden-5-yl)-2-isocyanopyridine;5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine?
The IUPAC name of 4-(4-bromo-2,3-dihydro-1H-inden-5-yl)-2-isocyanopyridine;5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine (CID 159604967) is 4-(4-bromo-2,3-dihydro-1H-inden-5-yl)-2-isocyanopyridine;5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine.
What is the SMILES notation for 4-(4-bromo-2,3-dihydro-1H-inden-5-yl)-2-isocyanopyridine;5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine?
The canonical SMILES for 4-(4-bromo-2,3-dihydro-1H-inden-5-yl)-2-isocyanopyridine;5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine is [C-]#[N+]c1cc(-c2ccc3c(c2Br)CCC3)ccn1.[C-]#[N+]c1cc(-c2ccc3c(c2N)CCC3)ccn1.
What is the InChIKey of 4-(4-bromo-2,3-dihydro-1H-inden-5-yl)-2-isocyanopyridine;5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine?
The InChIKey is MLYSDPRINOISHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2.C15H13N3/c2*1-17-14-9-11(7-8-18-14)13-6-5-10-3-2-4-12(10)15(13)16/h5-9H,2-4H2;5-9H,2-4,16H2.
What are the key properties of 4-(4-bromo-2,3-dihydro-1H-inden-5-yl)-2-isocyanopyridine;5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine?
4-(4-bromo-2,3-dihydro-1H-inden-5-yl)-2-isocyanopyridine;5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine has a molecular weight of 534.46 g/mol, XLogP of 7.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2,3-dihydro-1H-inden-5-yl)-2-isocyanopyridine;5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine is sourced from PubChem (CID 159604967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).