(3S)-5-bromo-3-[(2-butoxyphenyl)methyl]-1,3-dihydroindol-2-one

C19H20BrNO2 — CID 40784158

IUPAC(3S)-5-bromo-3-[(2-butoxyphenyl)methyl]-1,3-dihydroindol-2-one
SMILESCCCCOc1ccccc1C[C@@H]1C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C19H20BrNO2/c1-2-3-10-23-18-7-5-4-6-13(18)11-16-15-12-14(20)8-9-17(15)21-19(16)22/h4-9,12,16H,2-3,10-11H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyYCMSDQMGMAHFMT-INIZCTEOSA-N
MW374.28 g/mol
LogP4.91
Rot. Bonds6

About (3S)-5-bromo-3-[(2-butoxyphenyl)methyl]-1,3-dihydroindol-2-one

(3S)-5-bromo-3-[(2-butoxyphenyl)methyl]-1,3-dihydroindol-2-one (PubChem CID 40784158) has the molecular formula C19H20BrNO2 and a molecular weight of 374.28 g/mol. Its IUPAC name is (3S)-5-bromo-3-[(2-butoxyphenyl)methyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name(3S)-5-bromo-3-[(2-butoxyphenyl)methyl]-1,3-dihydroindol-2-one
PubChem CID40784158
Molecular FormulaC19H20BrNO2
Molecular Weight374.28 g/mol
Exact Mass373.07
IUPAC Name(3S)-5-bromo-3-[(2-butoxyphenyl)methyl]-1,3-dihydroindol-2-one
SMILESCCCCOc1ccccc1C[C@@H]1C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C19H20BrNO2/c1-2-3-10-23-18-7-5-4-6-13(18)11-16-15-12-14(20)8-9-17(15)21-19(16)22/h4-9,12,16H,2-3,10-11H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyYCMSDQMGMAHFMT-INIZCTEOSA-N
XLogP4.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S)-5-bromo-3-[(2-butoxyphenyl)methyl]-1,3-dihydroindol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-5-bromo-3-[(2-fluorophenyl)methyl]-1,3-dihydroindol-2-one
CID 7379394
3-[(2-butoxyphenyl)methyl]-5,7-dimethyl-1,3-dihydroindol-2-one
CID 43912618
5-bromo-3-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methyl]-1,3-dihydroindol-2-one
CID 43912281
5-bromo-3-nonyl-1,3-dihydroindol-2-one
CID 106987050
5-bromo-3-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-dihydroindol-2-one
CID 43912764
5-bromo-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1,3-dihydroindol-2-one
CID 174456109
(5S)-5-[(2-pentoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 142938425
(3S)-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1,3-dihydroindol-2-one
CID 26367525
5-bromo-3-(thiophen-3-ylmethyl)-1,3-dihydroindol-2-one
CID 23612659
5-bromo-3-(3-ethoxypropylamino)-1,3-dihydroindol-2-one
CID 43196127
3-butyl-5-methoxy-1,3-dihydroindol-2-one
CID 103846259
3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one
CID 43912483

Frequently Asked Questions

What is the IUPAC name of (3S)-5-bromo-3-[(2-butoxyphenyl)methyl]-1,3-dihydroindol-2-one?
The IUPAC name of (3S)-5-bromo-3-[(2-butoxyphenyl)methyl]-1,3-dihydroindol-2-one (CID 40784158) is (3S)-5-bromo-3-[(2-butoxyphenyl)methyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for (3S)-5-bromo-3-[(2-butoxyphenyl)methyl]-1,3-dihydroindol-2-one?
The canonical SMILES for (3S)-5-bromo-3-[(2-butoxyphenyl)methyl]-1,3-dihydroindol-2-one is CCCCOc1ccccc1C[C@@H]1C(=O)Nc2ccc(Br)cc21.
What is the InChIKey of (3S)-5-bromo-3-[(2-butoxyphenyl)methyl]-1,3-dihydroindol-2-one?
The InChIKey is YCMSDQMGMAHFMT-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20BrNO2/c1-2-3-10-23-18-7-5-4-6-13(18)11-16-15-12-14(20)8-9-17(15)21-19(16)22/h4-9,12,16H,2-3,10-11H2,1H3,(H,21,22)/t16-/m0/s1.
What are the key properties of (3S)-5-bromo-3-[(2-butoxyphenyl)methyl]-1,3-dihydroindol-2-one?
(3S)-5-bromo-3-[(2-butoxyphenyl)methyl]-1,3-dihydroindol-2-one has a molecular weight of 374.28 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-bromo-3-[(2-butoxyphenyl)methyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 40784158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).