tert-butyl N-[3-(1H-indol-3-yl)-1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]carbamate

C23H26N4O5 — CID 2876044

IUPACtert-butyl N-[3-(1H-indol-3-yl)-1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]carbamate
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H26N4O5/c1-14-9-10-16(27(30)31)12-19(14)25-21(28)20(26-22(29)32-23(2,3)4)11-15-13-24-18-8-6-5-7-17(15)18/h5-10,12-13,20,24H,11H2,1-4H3,(H,25,28)(H,26,29)
InChIKeyCZOPLGWHCRTSSA-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.46
Rot. Bonds6

About tert-butyl N-[3-(1H-indol-3-yl)-1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-(1H-indol-3-yl)-1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]carbamate (PubChem CID 2876044) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is tert-butyl N-[3-(1H-indol-3-yl)-1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(1H-indol-3-yl)-1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]carbamate
PubChem CID2876044
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Nametert-butyl N-[3-(1H-indol-3-yl)-1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]carbamate
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H26N4O5/c1-14-9-10-16(27(30)31)12-19(14)25-21(28)20(26-22(29)32-23(2,3)4)11-15-13-24-18-8-6-5-7-17(15)18/h5-10,12-13,20,24H,11H2,1-4H3,(H,25,28)(H,26,29)
InChIKeyCZOPLGWHCRTSSA-UHFFFAOYSA-N
XLogP4.46
TPSA126.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.46
H-Bond Donors ≤ 53
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-[(2R)-3-(1H-indol-3-yl)-1-(4-iodo-2,6-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 92905906
[2-(3-nitrophenyl)-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 126007709
tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7109658
2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 3711766
(4-nitrophenyl)methyl (2R)-2-[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate
CID 166640140
tert-butyl N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 131724766
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 15755404
tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-methoxyanilino)-1-oxopropan-2-yl]carbamate
CID 7437847
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 6999730
phenyl N-[(2S)-1-(5-chloro-2-methylanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 126005197
(2S)-2-amino-3-(6-nitro-1H-indol-3-yl)propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-nitro-1H-indol-3-yl)propanoic acid
CID 157342514

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(1H-indol-3-yl)-1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(1H-indol-3-yl)-1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]carbamate (CID 2876044) is tert-butyl N-[3-(1H-indol-3-yl)-1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(1H-indol-3-yl)-1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(1H-indol-3-yl)-1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]carbamate is Cc1ccc([N+](=O)[O-])cc1NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(1H-indol-3-yl)-1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]carbamate?
The InChIKey is CZOPLGWHCRTSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5/c1-14-9-10-16(27(30)31)12-19(14)25-21(28)20(26-22(29)32-23(2,3)4)11-15-13-24-18-8-6-5-7-17(15)18/h5-10,12-13,20,24H,11H2,1-4H3,(H,25,28)(H,26,29).
What are the key properties of tert-butyl N-[3-(1H-indol-3-yl)-1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[3-(1H-indol-3-yl)-1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]carbamate has a molecular weight of 438.48 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(1H-indol-3-yl)-1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 2876044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).