(2aR)-2a-(4-bromobutyl)-1-methyl-4,5-dihydro-3H-benzo[cd]indol-2-one

C16H20BrNO — CID 129385066

IUPAC(2aR)-2a-(4-bromobutyl)-1-methyl-4,5-dihydro-3H-benzo[cd]indol-2-one
SMILESCN1C(=O)[C@@]2(CCCCBr)CCCc3cccc1c32
InChIInChI=1S/C16H20BrNO/c1-18-13-8-4-6-12-7-5-10-16(14(12)13,15(18)19)9-2-3-11-17/h4,6,8H,2-3,5,7,9-11H2,1H3/t16-/m0/s1
InChIKeyFQVDNTMGYVOKAY-INIZCTEOSA-N
MW322.25 g/mol
LogP3.80
Rot. Bonds4

About (2aR)-2a-(4-bromobutyl)-1-methyl-4,5-dihydro-3H-benzo[cd]indol-2-one

(2aR)-2a-(4-bromobutyl)-1-methyl-4,5-dihydro-3H-benzo[cd]indol-2-one (PubChem CID 129385066) has the molecular formula C16H20BrNO and a molecular weight of 322.25 g/mol. Its IUPAC name is (2aR)-2a-(4-bromobutyl)-1-methyl-4,5-dihydro-3H-benzo[cd]indol-2-one.

Molecular Properties

Compound Name(2aR)-2a-(4-bromobutyl)-1-methyl-4,5-dihydro-3H-benzo[cd]indol-2-one
PubChem CID129385066
Molecular FormulaC16H20BrNO
Molecular Weight322.25 g/mol
Exact Mass321.07
IUPAC Name(2aR)-2a-(4-bromobutyl)-1-methyl-4,5-dihydro-3H-benzo[cd]indol-2-one
SMILESCN1C(=O)[C@@]2(CCCCBr)CCCc3cccc1c32
InChIInChI=1S/C16H20BrNO/c1-18-13-8-4-6-12-7-5-10-16(14(12)13,15(18)19)9-2-3-11-17/h4,6,8H,2-3,5,7,9-11H2,1H3/t16-/m0/s1
InChIKeyFQVDNTMGYVOKAY-INIZCTEOSA-N
XLogP3.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2aR)-2a-(4-bromobutyl)-1-methyl-4,5-dihydro-3H-benzo[cd]indol-2-one?
The IUPAC name of (2aR)-2a-(4-bromobutyl)-1-methyl-4,5-dihydro-3H-benzo[cd]indol-2-one (CID 129385066) is (2aR)-2a-(4-bromobutyl)-1-methyl-4,5-dihydro-3H-benzo[cd]indol-2-one.
What is the SMILES notation for (2aR)-2a-(4-bromobutyl)-1-methyl-4,5-dihydro-3H-benzo[cd]indol-2-one?
The canonical SMILES for (2aR)-2a-(4-bromobutyl)-1-methyl-4,5-dihydro-3H-benzo[cd]indol-2-one is CN1C(=O)[C@@]2(CCCCBr)CCCc3cccc1c32.
What is the InChIKey of (2aR)-2a-(4-bromobutyl)-1-methyl-4,5-dihydro-3H-benzo[cd]indol-2-one?
The InChIKey is FQVDNTMGYVOKAY-INIZCTEOSA-N. The full InChI is InChI=1S/C16H20BrNO/c1-18-13-8-4-6-12-7-5-10-16(14(12)13,15(18)19)9-2-3-11-17/h4,6,8H,2-3,5,7,9-11H2,1H3/t16-/m0/s1.
What are the key properties of (2aR)-2a-(4-bromobutyl)-1-methyl-4,5-dihydro-3H-benzo[cd]indol-2-one?
(2aR)-2a-(4-bromobutyl)-1-methyl-4,5-dihydro-3H-benzo[cd]indol-2-one has a molecular weight of 322.25 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2aR)-2a-(4-bromobutyl)-1-methyl-4,5-dihydro-3H-benzo[cd]indol-2-one is sourced from PubChem (CID 129385066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).