7-chloro-1-[3-(3,4-dimethylphenoxy)propyl]indole-2,3-dione

C19H18ClNO3 — CID 18803550

IUPAC7-chloro-1-[3-(3,4-dimethylphenoxy)propyl]indole-2,3-dione
SMILESCc1ccc(OCCCN2C(=O)C(=O)c3cccc(Cl)c32)cc1C
InChIInChI=1S/C19H18ClNO3/c1-12-7-8-14(11-13(12)2)24-10-4-9-21-17-15(18(22)19(21)23)5-3-6-16(17)20/h3,5-8,11H,4,9-10H2,1-2H3
InChIKeyCWMYYFTVVOXFLO-UHFFFAOYSA-N
MW343.81 g/mol
LogP3.96
Rot. Bonds5

About 7-chloro-1-[3-(3,4-dimethylphenoxy)propyl]indole-2,3-dione

7-chloro-1-[3-(3,4-dimethylphenoxy)propyl]indole-2,3-dione (PubChem CID 18803550) has the molecular formula C19H18ClNO3 and a molecular weight of 343.81 g/mol. Its IUPAC name is 7-chloro-1-[3-(3,4-dimethylphenoxy)propyl]indole-2,3-dione.

Molecular Properties

Compound Name7-chloro-1-[3-(3,4-dimethylphenoxy)propyl]indole-2,3-dione
PubChem CID18803550
Molecular FormulaC19H18ClNO3
Molecular Weight343.81 g/mol
Exact Mass343.10
IUPAC Name7-chloro-1-[3-(3,4-dimethylphenoxy)propyl]indole-2,3-dione
SMILESCc1ccc(OCCCN2C(=O)C(=O)c3cccc(Cl)c32)cc1C
InChIInChI=1S/C19H18ClNO3/c1-12-7-8-14(11-13(12)2)24-10-4-9-21-17-15(18(22)19(21)23)5-3-6-16(17)20/h3,5-8,11H,4,9-10H2,1-2H3
InChIKeyCWMYYFTVVOXFLO-UHFFFAOYSA-N
XLogP3.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.96
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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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-[3-(3,4-dimethylphenoxy)propyl]indole-2,3-dione?
The IUPAC name of 7-chloro-1-[3-(3,4-dimethylphenoxy)propyl]indole-2,3-dione (CID 18803550) is 7-chloro-1-[3-(3,4-dimethylphenoxy)propyl]indole-2,3-dione.
What is the SMILES notation for 7-chloro-1-[3-(3,4-dimethylphenoxy)propyl]indole-2,3-dione?
The canonical SMILES for 7-chloro-1-[3-(3,4-dimethylphenoxy)propyl]indole-2,3-dione is Cc1ccc(OCCCN2C(=O)C(=O)c3cccc(Cl)c32)cc1C.
What is the InChIKey of 7-chloro-1-[3-(3,4-dimethylphenoxy)propyl]indole-2,3-dione?
The InChIKey is CWMYYFTVVOXFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO3/c1-12-7-8-14(11-13(12)2)24-10-4-9-21-17-15(18(22)19(21)23)5-3-6-16(17)20/h3,5-8,11H,4,9-10H2,1-2H3.
What are the key properties of 7-chloro-1-[3-(3,4-dimethylphenoxy)propyl]indole-2,3-dione?
7-chloro-1-[3-(3,4-dimethylphenoxy)propyl]indole-2,3-dione has a molecular weight of 343.81 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-[3-(3,4-dimethylphenoxy)propyl]indole-2,3-dione is sourced from PubChem (CID 18803550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).