1-benzyl-6-bromo-3-[(2-methoxyphenyl)methyl]-3H-indol-2-one

C23H20BrNO2 — CID 139259304

IUPAC1-benzyl-6-bromo-3-[(2-methoxyphenyl)methyl]-3H-indol-2-one
SMILESCOc1ccccc1CC1C(=O)N(Cc2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C23H20BrNO2/c1-27-22-10-6-5-9-17(22)13-20-19-12-11-18(24)14-21(19)25(23(20)26)15-16-7-3-2-4-8-16/h2-12,14,20H,13,15H2,1H3
InChIKeyYZUDRBJLHPNHRM-UHFFFAOYSA-N
MW422.32 g/mol
LogP5.33
Rot. Bonds5

About 1-benzyl-6-bromo-3-[(2-methoxyphenyl)methyl]-3H-indol-2-one

1-benzyl-6-bromo-3-[(2-methoxyphenyl)methyl]-3H-indol-2-one (PubChem CID 139259304) has the molecular formula C23H20BrNO2 and a molecular weight of 422.32 g/mol. Its IUPAC name is 1-benzyl-6-bromo-3-[(2-methoxyphenyl)methyl]-3H-indol-2-one.

Molecular Properties

Compound Name1-benzyl-6-bromo-3-[(2-methoxyphenyl)methyl]-3H-indol-2-one
PubChem CID139259304
Molecular FormulaC23H20BrNO2
Molecular Weight422.32 g/mol
Exact Mass421.07
IUPAC Name1-benzyl-6-bromo-3-[(2-methoxyphenyl)methyl]-3H-indol-2-one
SMILESCOc1ccccc1CC1C(=O)N(Cc2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C23H20BrNO2/c1-27-22-10-6-5-9-17(22)13-20-19-12-11-18(24)14-21(19)25(23(20)26)15-16-7-3-2-4-8-16/h2-12,14,20H,13,15H2,1H3
InChIKeyYZUDRBJLHPNHRM-UHFFFAOYSA-N
XLogP5.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.32
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-6-bromo-3-[(4-bromophenyl)methyl]-3H-indol-2-one
CID 139259299
(3S)-5-bromo-3-[(2,3-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one
CID 51539659
6-bromo-1-[(2-methoxyphenyl)methyl]indole-2,3-dione
CID 60711521
(3R)-5-bromo-3-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3H-indol-2-one
CID 26367906
1-benzyl-3-[(4-bromophenyl)methyl]-5-chloro-3H-indol-2-one
CID 139259282
3-amino-6-bromo-1-[(4-fluorophenyl)methyl]-3H-indol-2-one
CID 43255296
4-benzyl-6-bromo-1,4-benzoxazin-3-one
CID 68733662
6-chloro-1,3-bis[(3-chlorophenyl)methyl]-3H-indol-2-one
CID 141158846
(3R)-3-[(2,5-dimethoxyphenyl)methyl]-1-ethyl-3H-indol-2-one
CID 26367875
1-benzyl-7-bromo-3-(difluoromethyl)-3,4-dihydroquinoxalin-2-one
CID 164577874
5-bromo-1-ethyl-3-[(2,4,6-trimethoxyphenyl)methyl]-3H-indol-2-one
CID 43912718
N-[(3S)-1-benzyl-5-bromo-2-oxo-3H-indol-3-yl]acetamide
CID 2711857

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-bromo-3-[(2-methoxyphenyl)methyl]-3H-indol-2-one?
The IUPAC name of 1-benzyl-6-bromo-3-[(2-methoxyphenyl)methyl]-3H-indol-2-one (CID 139259304) is 1-benzyl-6-bromo-3-[(2-methoxyphenyl)methyl]-3H-indol-2-one.
What is the SMILES notation for 1-benzyl-6-bromo-3-[(2-methoxyphenyl)methyl]-3H-indol-2-one?
The canonical SMILES for 1-benzyl-6-bromo-3-[(2-methoxyphenyl)methyl]-3H-indol-2-one is COc1ccccc1CC1C(=O)N(Cc2ccccc2)c2cc(Br)ccc21.
What is the InChIKey of 1-benzyl-6-bromo-3-[(2-methoxyphenyl)methyl]-3H-indol-2-one?
The InChIKey is YZUDRBJLHPNHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrNO2/c1-27-22-10-6-5-9-17(22)13-20-19-12-11-18(24)14-21(19)25(23(20)26)15-16-7-3-2-4-8-16/h2-12,14,20H,13,15H2,1H3.
What are the key properties of 1-benzyl-6-bromo-3-[(2-methoxyphenyl)methyl]-3H-indol-2-one?
1-benzyl-6-bromo-3-[(2-methoxyphenyl)methyl]-3H-indol-2-one has a molecular weight of 422.32 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-bromo-3-[(2-methoxyphenyl)methyl]-3H-indol-2-one is sourced from PubChem (CID 139259304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).