tert-butyl 3-(bromomethyl)-6-chloro-3a,7a-dihydroindole-1-carboxylate

C14H17BrClNO2 — CID 163588374

IUPACtert-butyl 3-(bromomethyl)-6-chloro-3a,7a-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=C(CBr)C2C=CC(Cl)=CC21
InChIInChI=1S/C14H17BrClNO2/c1-14(2,3)19-13(18)17-8-9(7-15)11-5-4-10(16)6-12(11)17/h4-6,8,11-12H,7H2,1-3H3
InChIKeyGNKKGDNHPCCOGN-UHFFFAOYSA-N
MW346.65 g/mol
LogP4.19
Rot. Bonds1

About tert-butyl 3-(bromomethyl)-6-chloro-3a,7a-dihydroindole-1-carboxylate

tert-butyl 3-(bromomethyl)-6-chloro-3a,7a-dihydroindole-1-carboxylate (PubChem CID 163588374) has the molecular formula C14H17BrClNO2 and a molecular weight of 346.65 g/mol. Its IUPAC name is tert-butyl 3-(bromomethyl)-6-chloro-3a,7a-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(bromomethyl)-6-chloro-3a,7a-dihydroindole-1-carboxylate
PubChem CID163588374
Molecular FormulaC14H17BrClNO2
Molecular Weight346.65 g/mol
Exact Mass345.01
IUPAC Nametert-butyl 3-(bromomethyl)-6-chloro-3a,7a-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=C(CBr)C2C=CC(Cl)=CC21
InChIInChI=1S/C14H17BrClNO2/c1-14(2,3)19-13(18)17-8-9(7-15)11-5-4-10(16)6-12(11)17/h4-6,8,11-12H,7H2,1-3H3
InChIKeyGNKKGDNHPCCOGN-UHFFFAOYSA-N
XLogP4.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.65
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(bromomethyl)-6-chloro-3a,7a-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 3-(bromomethyl)-6-chloro-3a,7a-dihydroindole-1-carboxylate (CID 163588374) is tert-butyl 3-(bromomethyl)-6-chloro-3a,7a-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(bromomethyl)-6-chloro-3a,7a-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(bromomethyl)-6-chloro-3a,7a-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1C=C(CBr)C2C=CC(Cl)=CC21.
What is the InChIKey of tert-butyl 3-(bromomethyl)-6-chloro-3a,7a-dihydroindole-1-carboxylate?
The InChIKey is GNKKGDNHPCCOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO2/c1-14(2,3)19-13(18)17-8-9(7-15)11-5-4-10(16)6-12(11)17/h4-6,8,11-12H,7H2,1-3H3.
What are the key properties of tert-butyl 3-(bromomethyl)-6-chloro-3a,7a-dihydroindole-1-carboxylate?
tert-butyl 3-(bromomethyl)-6-chloro-3a,7a-dihydroindole-1-carboxylate has a molecular weight of 346.65 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(bromomethyl)-6-chloro-3a,7a-dihydroindole-1-carboxylate is sourced from PubChem (CID 163588374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).