7,9-dibromo-6-[(4-methoxy-3-pentoxyphenyl)methyl]indolo[3,2-b]quinoxaline

C27H25Br2N3O2 — CID 4730404

IUPAC7,9-dibromo-6-[(4-methoxy-3-pentoxyphenyl)methyl]indolo[3,2-b]quinoxaline
SMILESCCCCCOc1cc(Cn2c3nc4ccccc4nc3c3cc(Br)cc(Br)c32)ccc1OC
InChIInChI=1S/C27H25Br2N3O2/c1-3-4-7-12-34-24-13-17(10-11-23(24)33-2)16-32-26-19(14-18(28)15-20(26)29)25-27(32)31-22-9-6-5-8-21(22)30-25/h5-6,8-11,13-15H,3-4,7,12,16H2,1-2H3
InChIKeyNCLNHWCWMMUZHB-UHFFFAOYSA-N
MW583.32 g/mol
LogP7.89
Rot. Bonds8

About 7,9-dibromo-6-[(4-methoxy-3-pentoxyphenyl)methyl]indolo[3,2-b]quinoxaline

7,9-dibromo-6-[(4-methoxy-3-pentoxyphenyl)methyl]indolo[3,2-b]quinoxaline (PubChem CID 4730404) has the molecular formula C27H25Br2N3O2 and a molecular weight of 583.32 g/mol. Its IUPAC name is 7,9-dibromo-6-[(4-methoxy-3-pentoxyphenyl)methyl]indolo[3,2-b]quinoxaline.

Molecular Properties

Compound Name7,9-dibromo-6-[(4-methoxy-3-pentoxyphenyl)methyl]indolo[3,2-b]quinoxaline
PubChem CID4730404
Molecular FormulaC27H25Br2N3O2
Molecular Weight583.32 g/mol
Exact Mass581.03
IUPAC Name7,9-dibromo-6-[(4-methoxy-3-pentoxyphenyl)methyl]indolo[3,2-b]quinoxaline
SMILESCCCCCOc1cc(Cn2c3nc4ccccc4nc3c3cc(Br)cc(Br)c32)ccc1OC
InChIInChI=1S/C27H25Br2N3O2/c1-3-4-7-12-34-24-13-17(10-11-23(24)33-2)16-32-26-19(14-18(28)15-20(26)29)25-27(32)31-22-9-6-5-8-21(22)30-25/h5-6,8-11,13-15H,3-4,7,12,16H2,1-2H3
InChIKeyNCLNHWCWMMUZHB-UHFFFAOYSA-N
XLogP7.89
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.32
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,9-dibromo-6-[(4-methoxy-3-pentoxyphenyl)methyl]indolo[3,2-b]quinoxaline?
The IUPAC name of 7,9-dibromo-6-[(4-methoxy-3-pentoxyphenyl)methyl]indolo[3,2-b]quinoxaline (CID 4730404) is 7,9-dibromo-6-[(4-methoxy-3-pentoxyphenyl)methyl]indolo[3,2-b]quinoxaline.
What is the SMILES notation for 7,9-dibromo-6-[(4-methoxy-3-pentoxyphenyl)methyl]indolo[3,2-b]quinoxaline?
The canonical SMILES for 7,9-dibromo-6-[(4-methoxy-3-pentoxyphenyl)methyl]indolo[3,2-b]quinoxaline is CCCCCOc1cc(Cn2c3nc4ccccc4nc3c3cc(Br)cc(Br)c32)ccc1OC.
What is the InChIKey of 7,9-dibromo-6-[(4-methoxy-3-pentoxyphenyl)methyl]indolo[3,2-b]quinoxaline?
The InChIKey is NCLNHWCWMMUZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Br2N3O2/c1-3-4-7-12-34-24-13-17(10-11-23(24)33-2)16-32-26-19(14-18(28)15-20(26)29)25-27(32)31-22-9-6-5-8-21(22)30-25/h5-6,8-11,13-15H,3-4,7,12,16H2,1-2H3.
What are the key properties of 7,9-dibromo-6-[(4-methoxy-3-pentoxyphenyl)methyl]indolo[3,2-b]quinoxaline?
7,9-dibromo-6-[(4-methoxy-3-pentoxyphenyl)methyl]indolo[3,2-b]quinoxaline has a molecular weight of 583.32 g/mol, XLogP of 7.89, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dibromo-6-[(4-methoxy-3-pentoxyphenyl)methyl]indolo[3,2-b]quinoxaline is sourced from PubChem (CID 4730404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).