2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone

C20H21ClN2O3 — CID 37223631

IUPAC2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
SMILESC[C@@H]1Cc2ccccc2N1C(=O)CNc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C20H21ClN2O3/c1-13-9-14-5-2-3-6-17(14)23(13)20(24)12-22-16-11-19-18(10-15(16)21)25-7-4-8-26-19/h2-3,5-6,10-11,13,22H,4,7-9,12H2,1H3/t13-/m1/s1
InChIKeyJREBUMJIVZQXSV-CYBMUJFWSA-N
MW372.85 g/mol
LogP3.89
Rot. Bonds3

About 2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone

2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone (PubChem CID 37223631) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is 2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
PubChem CID37223631
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC Name2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
SMILESC[C@@H]1Cc2ccccc2N1C(=O)CNc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C20H21ClN2O3/c1-13-9-14-5-2-3-6-17(14)23(13)20(24)12-22-16-11-19-18(10-15(16)21)25-7-4-8-26-19/h2-3,5-6,10-11,13,22H,4,7-9,12H2,1H3/t13-/m1/s1
InChIKeyJREBUMJIVZQXSV-CYBMUJFWSA-N
XLogP3.89
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-4-fluoroanilino)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 9099520
2-(3-chloro-2-methylanilino)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 9099236
2-(5-chloro-2-morpholin-4-ylanilino)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 7778266
2-(2,4-dimethylanilino)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 9081007
2-(2,5-dimethylanilino)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 9079616
2-(2-acetylanilino)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 9103764
2-(2-tert-butylanilino)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 109008215
2-(5-fluoro-2-methylanilino)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 9099723
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[(5-methyl-1,2-oxazol-3-yl)amino]ethanone
CID 109011151
5-[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 42921552
2-(methylamino)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119669437
1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(2-phenoxyanilino)ethanone
CID 2468474

Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone (CID 37223631) is 2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone is C[C@@H]1Cc2ccccc2N1C(=O)CNc1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of 2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is JREBUMJIVZQXSV-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c1-13-9-14-5-2-3-6-17(14)23(13)20(24)12-22-16-11-19-18(10-15(16)21)25-7-4-8-26-19/h2-3,5-6,10-11,13,22H,4,7-9,12H2,1H3/t13-/m1/s1.
What are the key properties of 2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone?
2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 372.85 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 37223631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).