tert-butyl N-[(3S)-7-chloro-3-(1-nitroethyl)-2-oxo-1H-indol-3-yl]carbamate

C15H18ClN3O5 — CID 134950500

IUPACtert-butyl N-[(3S)-7-chloro-3-(1-nitroethyl)-2-oxo-1H-indol-3-yl]carbamate
SMILESCC([N+](=O)[O-])[C@]1(NC(=O)OC(C)(C)C)C(=O)Nc2c(Cl)cccc21
InChIInChI=1S/C15H18ClN3O5/c1-8(19(22)23)15(18-13(21)24-14(2,3)4)9-6-5-7-10(16)11(9)17-12(15)20/h5-8H,1-4H3,(H,17,20)(H,18,21)/t8?,15-/m1/s1
InChIKeyMVKHDUHUCQHSEN-LXCSWDKBSA-N
MW355.78 g/mol
LogP2.68
Rot. Bonds3

About tert-butyl N-[(3S)-7-chloro-3-(1-nitroethyl)-2-oxo-1H-indol-3-yl]carbamate

tert-butyl N-[(3S)-7-chloro-3-(1-nitroethyl)-2-oxo-1H-indol-3-yl]carbamate (PubChem CID 134950500) has the molecular formula C15H18ClN3O5 and a molecular weight of 355.78 g/mol. Its IUPAC name is tert-butyl N-[(3S)-7-chloro-3-(1-nitroethyl)-2-oxo-1H-indol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-7-chloro-3-(1-nitroethyl)-2-oxo-1H-indol-3-yl]carbamate
PubChem CID134950500
Molecular FormulaC15H18ClN3O5
Molecular Weight355.78 g/mol
Exact Mass355.09
IUPAC Nametert-butyl N-[(3S)-7-chloro-3-(1-nitroethyl)-2-oxo-1H-indol-3-yl]carbamate
SMILESCC([N+](=O)[O-])[C@]1(NC(=O)OC(C)(C)C)C(=O)Nc2c(Cl)cccc21
InChIInChI=1S/C15H18ClN3O5/c1-8(19(22)23)15(18-13(21)24-14(2,3)4)9-6-5-7-10(16)11(9)17-12(15)20/h5-8H,1-4H3,(H,17,20)(H,18,21)/t8?,15-/m1/s1
InChIKeyMVKHDUHUCQHSEN-LXCSWDKBSA-N
XLogP2.68
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1S,2R)-1-(2-chlorophenyl)-2-nitropropyl]carbamate
CID 101454592
tert-butyl N-(2-chloro-6-nitrophenyl)carbamate
CID 53438218
tert-butyl N-[1-(2-chlorophenyl)-2,3-dihydroxycyclopentyl]carbamate
CID 139573264
tert-butyl N-[1-methyl-3-(nitromethyl)-2-oxoindol-3-yl]carbamate
CID 135027360
tert-butyl N-[1-[(2,6-dichlorophenyl)methylamino]-3-methylbutan-2-yl]carbamate
CID 107248714
tert-butyl N-[2-(2,3-dichlorophenyl)-2-hydroxyethyl]carbamate
CID 66635361
tert-butyl N-[1-(2-bromo-6-chlorophenyl)ethyl]carbamate
CID 155887557
tert-butyl N-[(1S)-1-(2-bromo-6-chlorophenyl)ethyl]carbamate
CID 162342857
[(1S,3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclohexyl] 4-nitrobenzoate
CID 130471248
tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-nitropropyl]carbamate
CID 46201420
tert-butyl N-[2-[(2,6-dichlorophenyl)methyl]-3-hydroxypropyl]carbamate
CID 106508926
tert-butyl N-[(1R,4S)-1-(2-chlorophenyl)-4-hydroxy-2-oxocyclohexyl]carbamate
CID 169028242

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-7-chloro-3-(1-nitroethyl)-2-oxo-1H-indol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-7-chloro-3-(1-nitroethyl)-2-oxo-1H-indol-3-yl]carbamate (CID 134950500) is tert-butyl N-[(3S)-7-chloro-3-(1-nitroethyl)-2-oxo-1H-indol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-7-chloro-3-(1-nitroethyl)-2-oxo-1H-indol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-7-chloro-3-(1-nitroethyl)-2-oxo-1H-indol-3-yl]carbamate is CC([N+](=O)[O-])[C@]1(NC(=O)OC(C)(C)C)C(=O)Nc2c(Cl)cccc21.
What is the InChIKey of tert-butyl N-[(3S)-7-chloro-3-(1-nitroethyl)-2-oxo-1H-indol-3-yl]carbamate?
The InChIKey is MVKHDUHUCQHSEN-LXCSWDKBSA-N. The full InChI is InChI=1S/C15H18ClN3O5/c1-8(19(22)23)15(18-13(21)24-14(2,3)4)9-6-5-7-10(16)11(9)17-12(15)20/h5-8H,1-4H3,(H,17,20)(H,18,21)/t8?,15-/m1/s1.
What are the key properties of tert-butyl N-[(3S)-7-chloro-3-(1-nitroethyl)-2-oxo-1H-indol-3-yl]carbamate?
tert-butyl N-[(3S)-7-chloro-3-(1-nitroethyl)-2-oxo-1H-indol-3-yl]carbamate has a molecular weight of 355.78 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-7-chloro-3-(1-nitroethyl)-2-oxo-1H-indol-3-yl]carbamate is sourced from PubChem (CID 134950500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).