1-[2-(bromomethyl)pentyl]-7-methylindole-2,3-dione

C15H18BrNO2 — CID 65010859

IUPAC1-[2-(bromomethyl)pentyl]-7-methylindole-2,3-dione
SMILESCCCC(CBr)CN1C(=O)C(=O)c2cccc(C)c21
InChIInChI=1S/C15H18BrNO2/c1-3-5-11(8-16)9-17-13-10(2)6-4-7-12(13)14(18)15(17)19/h4,6-7,11H,3,5,8-9H2,1-2H3
InChIKeyAKWULDJYWHVJAN-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.34
Rot. Bonds5

About 1-[2-(bromomethyl)pentyl]-7-methylindole-2,3-dione

1-[2-(bromomethyl)pentyl]-7-methylindole-2,3-dione (PubChem CID 65010859) has the molecular formula C15H18BrNO2 and a molecular weight of 324.22 g/mol. Its IUPAC name is 1-[2-(bromomethyl)pentyl]-7-methylindole-2,3-dione.

Molecular Properties

Compound Name1-[2-(bromomethyl)pentyl]-7-methylindole-2,3-dione
PubChem CID65010859
Molecular FormulaC15H18BrNO2
Molecular Weight324.22 g/mol
Exact Mass323.05
IUPAC Name1-[2-(bromomethyl)pentyl]-7-methylindole-2,3-dione
SMILESCCCC(CBr)CN1C(=O)C(=O)c2cccc(C)c21
InChIInChI=1S/C15H18BrNO2/c1-3-5-11(8-16)9-17-13-10(2)6-4-7-12(13)14(18)15(17)19/h4,6-7,11H,3,5,8-9H2,1-2H3
InChIKeyAKWULDJYWHVJAN-UHFFFAOYSA-N
XLogP3.34
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-1-[2-(bromomethyl)pentyl]indole-2,3-dione
CID 65010965
7-methyl-1-(2-oxobutyl)indole-2,3-dione
CID 62039974
1-(2-ethylbutyl)-7-fluoroindole-2,3-dione
CID 58101394
7-chloro-1-(2-ethylhexyl)indole-2,3-dione
CID 63533081
2-(7-methyl-2,3-dioxoindol-1-yl)acetonitrile
CID 4730287
1-[2-(ethylamino)ethyl]-7-methylindole-2,3-dione
CID 61387891
1-(3-aminopropyl)-7-methylindole-2,3-dione
CID 84622799
1-(2-methoxyethyl)-7-methylindole-2,3-dione
CID 61146079
1-[(2-bromophenyl)methyl]-7-methylindole-2,3-dione
CID 61146245
3-(7-methyl-2,3-dioxoindol-1-yl)propanoic acid
CID 61146875
1-[3-(ethylamino)propyl]-7-methylindole-2,3-dione
CID 61387911
5-(7-methyl-2,3-dioxoindol-1-yl)pentanenitrile
CID 54965736

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)pentyl]-7-methylindole-2,3-dione?
The IUPAC name of 1-[2-(bromomethyl)pentyl]-7-methylindole-2,3-dione (CID 65010859) is 1-[2-(bromomethyl)pentyl]-7-methylindole-2,3-dione.
What is the SMILES notation for 1-[2-(bromomethyl)pentyl]-7-methylindole-2,3-dione?
The canonical SMILES for 1-[2-(bromomethyl)pentyl]-7-methylindole-2,3-dione is CCCC(CBr)CN1C(=O)C(=O)c2cccc(C)c21.
What is the InChIKey of 1-[2-(bromomethyl)pentyl]-7-methylindole-2,3-dione?
The InChIKey is AKWULDJYWHVJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO2/c1-3-5-11(8-16)9-17-13-10(2)6-4-7-12(13)14(18)15(17)19/h4,6-7,11H,3,5,8-9H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)pentyl]-7-methylindole-2,3-dione?
1-[2-(bromomethyl)pentyl]-7-methylindole-2,3-dione has a molecular weight of 324.22 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)pentyl]-7-methylindole-2,3-dione is sourced from PubChem (CID 65010859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).