5-chloro-7-isocyano-1-propan-2-yl-2,3-dihydroindole

C12H13ClN2 — CID 166590206

IUPAC5-chloro-7-isocyano-1-propan-2-yl-2,3-dihydroindole
SMILES[C-]#[N+]c1cc(Cl)cc2c1N(C(C)C)CC2
InChIInChI=1S/C12H13ClN2/c1-8(2)15-5-4-9-6-10(13)7-11(14-3)12(9)15/h6-8H,4-5H2,1-2H3
InChIKeyBTZBUKVSCWBFSO-UHFFFAOYSA-N
MW220.70 g/mol
LogP3.66
Rot. Bonds1

About 5-chloro-7-isocyano-1-propan-2-yl-2,3-dihydroindole

5-chloro-7-isocyano-1-propan-2-yl-2,3-dihydroindole (PubChem CID 166590206) has the molecular formula C12H13ClN2 and a molecular weight of 220.70 g/mol. Its IUPAC name is 5-chloro-7-isocyano-1-propan-2-yl-2,3-dihydroindole.

Molecular Properties

Compound Name5-chloro-7-isocyano-1-propan-2-yl-2,3-dihydroindole
PubChem CID166590206
Molecular FormulaC12H13ClN2
Molecular Weight220.70 g/mol
Exact Mass220.08
IUPAC Name5-chloro-7-isocyano-1-propan-2-yl-2,3-dihydroindole
SMILES[C-]#[N+]c1cc(Cl)cc2c1N(C(C)C)CC2
InChIInChI=1S/C12H13ClN2/c1-8(2)15-5-4-9-6-10(13)7-11(14-3)12(9)15/h6-8H,4-5H2,1-2H3
InChIKeyBTZBUKVSCWBFSO-UHFFFAOYSA-N
XLogP3.66
TPSA7.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-isocyano-1-propan-2-yl-2,3-dihydroindole?
The IUPAC name of 5-chloro-7-isocyano-1-propan-2-yl-2,3-dihydroindole (CID 166590206) is 5-chloro-7-isocyano-1-propan-2-yl-2,3-dihydroindole.
What is the SMILES notation for 5-chloro-7-isocyano-1-propan-2-yl-2,3-dihydroindole?
The canonical SMILES for 5-chloro-7-isocyano-1-propan-2-yl-2,3-dihydroindole is [C-]#[N+]c1cc(Cl)cc2c1N(C(C)C)CC2.
What is the InChIKey of 5-chloro-7-isocyano-1-propan-2-yl-2,3-dihydroindole?
The InChIKey is BTZBUKVSCWBFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2/c1-8(2)15-5-4-9-6-10(13)7-11(14-3)12(9)15/h6-8H,4-5H2,1-2H3.
What are the key properties of 5-chloro-7-isocyano-1-propan-2-yl-2,3-dihydroindole?
5-chloro-7-isocyano-1-propan-2-yl-2,3-dihydroindole has a molecular weight of 220.70 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-isocyano-1-propan-2-yl-2,3-dihydroindole is sourced from PubChem (CID 166590206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).