benzyl N-[(2S)-1-[7-bromo-1-(1,1,2,2,3,3-hexadeuterio-3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]carbamate;1,1-dichloroethane

C31H37BrCl2N2O3 — CID 90687534

IUPACbenzyl N-[(2S)-1-[7-bromo-1-(1,1,2,2,3,3-hexadeuterio-3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]carbamate;1,1-dichloroethane
SMILESCC(Cl)Cl.[2H]C([2H])(OCc1ccccc1)C([2H])([2H])C([2H])([2H])N1CCc2cc(C[C@H](C)NC(=O)OCc3ccccc3)cc(Br)c21
InChIInChI=1S/C29H33BrN2O3.C2H4Cl2/c1-22(31-29(33)35-21-24-11-6-3-7-12-24)17-25-18-26-13-15-32(28(26)27(30)19-25)14-8-16-34-20-23-9-4-2-5-10-23;1-2(3)4/h2-7,9-12,18-19,22H,8,13-17,20-21H2,1H3,(H,31,33);2H,1H3/t22-;/m0./s1/i8D2,14D2,16D2;
InChIKeyLUNCDPBMOFKPBE-DKDOOJOASA-N
MW642.49 g/mol
LogP8.09
Rot. Bonds11

About benzyl N-[(2S)-1-[7-bromo-1-(1,1,2,2,3,3-hexadeuterio-3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]carbamate;1,1-dichloroethane

benzyl N-[(2S)-1-[7-bromo-1-(1,1,2,2,3,3-hexadeuterio-3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]carbamate;1,1-dichloroethane (PubChem CID 90687534) has the molecular formula C31H37BrCl2N2O3 and a molecular weight of 642.49 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[7-bromo-1-(1,1,2,2,3,3-hexadeuterio-3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]carbamate;1,1-dichloroethane.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[7-bromo-1-(1,1,2,2,3,3-hexadeuterio-3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]carbamate;1,1-dichloroethane
PubChem CID90687534
Molecular FormulaC31H37BrCl2N2O3
Molecular Weight642.49 g/mol
Exact Mass640.17
IUPAC Namebenzyl N-[(2S)-1-[7-bromo-1-(1,1,2,2,3,3-hexadeuterio-3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]carbamate;1,1-dichloroethane
SMILESCC(Cl)Cl.[2H]C([2H])(OCc1ccccc1)C([2H])([2H])C([2H])([2H])N1CCc2cc(C[C@H](C)NC(=O)OCc3ccccc3)cc(Br)c21
InChIInChI=1S/C29H33BrN2O3.C2H4Cl2/c1-22(31-29(33)35-21-24-11-6-3-7-12-24)17-25-18-26-13-15-32(28(26)27(30)19-25)14-8-16-34-20-23-9-4-2-5-10-23;1-2(3)4/h2-7,9-12,18-19,22H,8,13-17,20-21H2,1H3,(H,31,33);2H,1H3/t22-;/m0./s1/i8D2,14D2,16D2;
InChIKeyLUNCDPBMOFKPBE-DKDOOJOASA-N
XLogP8.09
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.49
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-1-[7-bromo-1-(1,1,2,2,3,3-hexadeuterio-3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]carbamate;1,1-dichloroethane with MolForge

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Related Compounds

benzyl N-[(2R)-1-[7-bromo-1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]carbamate
CID 16744314
benzyl N-[(2S)-1-[3-[(1R)-1-hydroxyethyl]phenyl]propan-2-yl]carbamate
CID 58748908
benzyl N-[1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]carbamate
CID 175508345
benzyl N-[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]carbamate
CID 170556242
benzyl N-[1-(2-phenylmethoxyethoxy)propan-2-yl]carbamate
CID 146517395
benzyl N-[(2R)-1-[4-[(2S)-2,3-dihydroxypropyl]phenyl]propan-2-yl]carbamate
CID 59963897
benzyl N-(4-hydroxy-4-methylpentan-2-yl)carbamate
CID 131182059
benzyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 11631115
benzyl N-[1-(1-methyl-2H-pyridin-5-yl)propan-2-yl]carbamate
CID 178058099
3-(3-bromo-4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103923172
CID 121288754
CID 121288754
benzyl N-[(2S)-1-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propan-2-yl]carbamate
CID 58748895

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[7-bromo-1-(1,1,2,2,3,3-hexadeuterio-3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]carbamate;1,1-dichloroethane?
The IUPAC name of benzyl N-[(2S)-1-[7-bromo-1-(1,1,2,2,3,3-hexadeuterio-3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]carbamate;1,1-dichloroethane (CID 90687534) is benzyl N-[(2S)-1-[7-bromo-1-(1,1,2,2,3,3-hexadeuterio-3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]carbamate;1,1-dichloroethane.
What is the SMILES notation for benzyl N-[(2S)-1-[7-bromo-1-(1,1,2,2,3,3-hexadeuterio-3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]carbamate;1,1-dichloroethane?
The canonical SMILES for benzyl N-[(2S)-1-[7-bromo-1-(1,1,2,2,3,3-hexadeuterio-3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]carbamate;1,1-dichloroethane is CC(Cl)Cl.[2H]C([2H])(OCc1ccccc1)C([2H])([2H])C([2H])([2H])N1CCc2cc(C[C@H](C)NC(=O)OCc3ccccc3)cc(Br)c21.
What is the InChIKey of benzyl N-[(2S)-1-[7-bromo-1-(1,1,2,2,3,3-hexadeuterio-3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]carbamate;1,1-dichloroethane?
The InChIKey is LUNCDPBMOFKPBE-DKDOOJOASA-N. The full InChI is InChI=1S/C29H33BrN2O3.C2H4Cl2/c1-22(31-29(33)35-21-24-11-6-3-7-12-24)17-25-18-26-13-15-32(28(26)27(30)19-25)14-8-16-34-20-23-9-4-2-5-10-23;1-2(3)4/h2-7,9-12,18-19,22H,8,13-17,20-21H2,1H3,(H,31,33);2H,1H3/t22-;/m0./s1/i8D2,14D2,16D2;.
What are the key properties of benzyl N-[(2S)-1-[7-bromo-1-(1,1,2,2,3,3-hexadeuterio-3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]carbamate;1,1-dichloroethane?
benzyl N-[(2S)-1-[7-bromo-1-(1,1,2,2,3,3-hexadeuterio-3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]carbamate;1,1-dichloroethane has a molecular weight of 642.49 g/mol, XLogP of 8.09, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[7-bromo-1-(1,1,2,2,3,3-hexadeuterio-3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]carbamate;1,1-dichloroethane is sourced from PubChem (CID 90687534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).