(6S)-2-(4-bromophenyl)-1-(4-methoxyphenyl)-6-phenyl-6,7-dihydro-5H-indol-4-one

C27H22BrNO2 — CID 51664969

IUPAC(6S)-2-(4-bromophenyl)-1-(4-methoxyphenyl)-6-phenyl-6,7-dihydro-5H-indol-4-one
SMILESCOc1ccc(-n2c(-c3ccc(Br)cc3)cc3c2C[C@H](c2ccccc2)CC3=O)cc1
InChIInChI=1S/C27H22BrNO2/c1-31-23-13-11-22(12-14-23)29-25(19-7-9-21(28)10-8-19)17-24-26(29)15-20(16-27(24)30)18-5-3-2-4-6-18/h2-14,17,20H,15-16H2,1H3/t20-/m0/s1
InChIKeyVLWYVTBNVUJTJI-FQEVSTJZSA-N
MW472.38 g/mol
LogP6.83
Rot. Bonds4

About (6S)-2-(4-bromophenyl)-1-(4-methoxyphenyl)-6-phenyl-6,7-dihydro-5H-indol-4-one

(6S)-2-(4-bromophenyl)-1-(4-methoxyphenyl)-6-phenyl-6,7-dihydro-5H-indol-4-one (PubChem CID 51664969) has the molecular formula C27H22BrNO2 and a molecular weight of 472.38 g/mol. Its IUPAC name is (6S)-2-(4-bromophenyl)-1-(4-methoxyphenyl)-6-phenyl-6,7-dihydro-5H-indol-4-one.

Molecular Properties

Compound Name(6S)-2-(4-bromophenyl)-1-(4-methoxyphenyl)-6-phenyl-6,7-dihydro-5H-indol-4-one
PubChem CID51664969
Molecular FormulaC27H22BrNO2
Molecular Weight472.38 g/mol
Exact Mass471.08
IUPAC Name(6S)-2-(4-bromophenyl)-1-(4-methoxyphenyl)-6-phenyl-6,7-dihydro-5H-indol-4-one
SMILESCOc1ccc(-n2c(-c3ccc(Br)cc3)cc3c2C[C@H](c2ccccc2)CC3=O)cc1
InChIInChI=1S/C27H22BrNO2/c1-31-23-13-11-22(12-14-23)29-25(19-7-9-21(28)10-8-19)17-24-26(29)15-20(16-27(24)30)18-5-3-2-4-6-18/h2-14,17,20H,15-16H2,1H3/t20-/m0/s1
InChIKeyVLWYVTBNVUJTJI-FQEVSTJZSA-N
XLogP6.83
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.38
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenyl)-1-(4-ethoxyphenyl)-6-phenyl-6,7-dihydro-5H-indol-4-one
CID 4073969
(6R)-2-(4-bromophenyl)-6-phenyl-1-(4-propan-2-ylphenyl)-6,7-dihydro-5H-indol-4-one
CID 51386912
2-(4-bromophenyl)-6-methyl-1-(4-propan-2-ylphenyl)-6,7-dihydro-5H-indol-4-one
CID 5065017
(6S)-6-(4-methoxyphenyl)-1-phenyl-6,7-dihydro-5H-indazol-4-one
CID 7447090
2-(4-bromophenyl)-5-[5-(4-bromophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]-1-(4-methoxyphenyl)pyrrole
CID 86230996
(6S)-1,6-bis(4-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one
CID 26433714
2-(4-methoxyphenyl)-1-(4-methylphenyl)-3,5-diphenylpyrrole
CID 12995302
2-(4-bromophenyl)-7-(4-methoxyphenyl)-7,8-dihydro-6H-imidazo[2,1-b][1,3]benzothiazol-5-one
CID 4896396
(7R)-2,5-dioxo-7-phenyl-1-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-6H-quinoline-3-carbonitrile
CID 92867620
(7R)-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7-(4-methoxyphenyl)-1,6,7,8-tetrahydroquinoline-2,5-dione
CID 92700413
(4R)-1-(4-methoxyphenyl)-4-phenylpiperidin-2-one
CID 122401830
1-(4-methoxyphenyl)-6-(3-methylphenyl)-6,7-dihydro-5H-indazol-4-one
CID 17079297

Frequently Asked Questions

What is the IUPAC name of (6S)-2-(4-bromophenyl)-1-(4-methoxyphenyl)-6-phenyl-6,7-dihydro-5H-indol-4-one?
The IUPAC name of (6S)-2-(4-bromophenyl)-1-(4-methoxyphenyl)-6-phenyl-6,7-dihydro-5H-indol-4-one (CID 51664969) is (6S)-2-(4-bromophenyl)-1-(4-methoxyphenyl)-6-phenyl-6,7-dihydro-5H-indol-4-one.
What is the SMILES notation for (6S)-2-(4-bromophenyl)-1-(4-methoxyphenyl)-6-phenyl-6,7-dihydro-5H-indol-4-one?
The canonical SMILES for (6S)-2-(4-bromophenyl)-1-(4-methoxyphenyl)-6-phenyl-6,7-dihydro-5H-indol-4-one is COc1ccc(-n2c(-c3ccc(Br)cc3)cc3c2C[C@H](c2ccccc2)CC3=O)cc1.
What is the InChIKey of (6S)-2-(4-bromophenyl)-1-(4-methoxyphenyl)-6-phenyl-6,7-dihydro-5H-indol-4-one?
The InChIKey is VLWYVTBNVUJTJI-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H22BrNO2/c1-31-23-13-11-22(12-14-23)29-25(19-7-9-21(28)10-8-19)17-24-26(29)15-20(16-27(24)30)18-5-3-2-4-6-18/h2-14,17,20H,15-16H2,1H3/t20-/m0/s1.
What are the key properties of (6S)-2-(4-bromophenyl)-1-(4-methoxyphenyl)-6-phenyl-6,7-dihydro-5H-indol-4-one?
(6S)-2-(4-bromophenyl)-1-(4-methoxyphenyl)-6-phenyl-6,7-dihydro-5H-indol-4-one has a molecular weight of 472.38 g/mol, XLogP of 6.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-(4-bromophenyl)-1-(4-methoxyphenyl)-6-phenyl-6,7-dihydro-5H-indol-4-one is sourced from PubChem (CID 51664969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).