7-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-5-methylindole-2,3-dione

C19H16BrCl2NO3 — CID 18802654

IUPAC7-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-5-methylindole-2,3-dione
SMILESCc1cc(Br)c2c(c1)C(=O)C(=O)N2CCCCOc1cccc(Cl)c1Cl
InChIInChI=1S/C19H16BrCl2NO3/c1-11-9-12-17(13(20)10-11)23(19(25)18(12)24)7-2-3-8-26-15-6-4-5-14(21)16(15)22/h4-6,9-10H,2-3,7-8H2,1H3
InChIKeyMIOQVMAWVDUMSA-UHFFFAOYSA-N
MW457.15 g/mol
LogP5.45
Rot. Bonds6

About 7-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-5-methylindole-2,3-dione

7-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-5-methylindole-2,3-dione (PubChem CID 18802654) has the molecular formula C19H16BrCl2NO3 and a molecular weight of 457.15 g/mol. Its IUPAC name is 7-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-5-methylindole-2,3-dione.

Molecular Properties

Compound Name7-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-5-methylindole-2,3-dione
PubChem CID18802654
Molecular FormulaC19H16BrCl2NO3
Molecular Weight457.15 g/mol
Exact Mass454.97
IUPAC Name7-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-5-methylindole-2,3-dione
SMILESCc1cc(Br)c2c(c1)C(=O)C(=O)N2CCCCOc1cccc(Cl)c1Cl
InChIInChI=1S/C19H16BrCl2NO3/c1-11-9-12-17(13(20)10-11)23(19(25)18(12)24)7-2-3-8-26-15-6-4-5-14(21)16(15)22/h4-6,9-10H,2-3,7-8H2,1H3
InChIKeyMIOQVMAWVDUMSA-UHFFFAOYSA-N
XLogP5.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.15
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-1-[4-(2,3-dimethylphenoxy)butyl]-5-methylindole-2,3-dione
CID 18802651
7-bromo-1-[4-(4-bromophenoxy)butyl]-5-methylindole-2,3-dione
CID 18802657
7-bromo-5-methyl-1-(3-phenoxypropyl)indole-2,3-dione
CID 18802621
7-bromo-1-[3-(4-chloro-3-methylphenoxy)propyl]-5-methylindole-2,3-dione
CID 18802639
8-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-6-methyl-3,1-benzoxazine-2,4-dione
CID 18802724
1-[2-(2,3-dichlorophenoxy)ethyl]indole-2,3-dione
CID 18802238
7-chloro-1-[2-(2,3-dimethylphenoxy)ethyl]indole-2,3-dione
CID 18803529
7-chloro-1-(5-chloropentyl)indole-2,3-dione
CID 61355973
7-bromo-1-pentylindole-2,3-dione
CID 61356330
7-chloro-1-[3-(3,4-dimethylphenoxy)propyl]indole-2,3-dione
CID 18803550
5,7-dibromo-1-[(2-propoxyphenyl)methyl]indole-2,3-dione
CID 4730312
7-bromo-1-(2-methoxyethyl)indole-2,3-dione
CID 60726633

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-5-methylindole-2,3-dione?
The IUPAC name of 7-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-5-methylindole-2,3-dione (CID 18802654) is 7-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-5-methylindole-2,3-dione.
What is the SMILES notation for 7-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-5-methylindole-2,3-dione?
The canonical SMILES for 7-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-5-methylindole-2,3-dione is Cc1cc(Br)c2c(c1)C(=O)C(=O)N2CCCCOc1cccc(Cl)c1Cl.
What is the InChIKey of 7-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-5-methylindole-2,3-dione?
The InChIKey is MIOQVMAWVDUMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrCl2NO3/c1-11-9-12-17(13(20)10-11)23(19(25)18(12)24)7-2-3-8-26-15-6-4-5-14(21)16(15)22/h4-6,9-10H,2-3,7-8H2,1H3.
What are the key properties of 7-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-5-methylindole-2,3-dione?
7-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-5-methylindole-2,3-dione has a molecular weight of 457.15 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-5-methylindole-2,3-dione is sourced from PubChem (CID 18802654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).