methyl (2S)-2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-indol-3-yl]-3-nitropropanoate

C18H23N3O6 — CID 157107690

IUPACmethyl (2S)-2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-indol-3-yl]-3-nitropropanoate
SMILESCOC(=O)[C@H](C[N+](=O)[O-])c1c[nH]c2ccc(CNC(=O)OC(C)(C)C)cc12
InChIInChI=1S/C18H23N3O6/c1-18(2,3)27-17(23)20-8-11-5-6-15-12(7-11)13(9-19-15)14(10-21(24)25)16(22)26-4/h5-7,9,14,19H,8,10H2,1-4H3,(H,20,23)/t14-/m1/s1
InChIKeyAGMJBBAOHUPKAV-CQSZACIVSA-N
MW377.40 g/mol
LogP2.73
Rot. Bonds6

About methyl (2S)-2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-indol-3-yl]-3-nitropropanoate

methyl (2S)-2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-indol-3-yl]-3-nitropropanoate (PubChem CID 157107690) has the molecular formula C18H23N3O6 and a molecular weight of 377.40 g/mol. Its IUPAC name is methyl (2S)-2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-indol-3-yl]-3-nitropropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-indol-3-yl]-3-nitropropanoate
PubChem CID157107690
Molecular FormulaC18H23N3O6
Molecular Weight377.40 g/mol
Exact Mass377.16
IUPAC Namemethyl (2S)-2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-indol-3-yl]-3-nitropropanoate
SMILESCOC(=O)[C@H](C[N+](=O)[O-])c1c[nH]c2ccc(CNC(=O)OC(C)(C)C)cc12
InChIInChI=1S/C18H23N3O6/c1-18(2,3)27-17(23)20-8-11-5-6-15-12(7-11)13(9-19-15)14(10-21(24)25)16(22)26-4/h5-7,9,14,19H,8,10H2,1-4H3,(H,20,23)/t14-/m1/s1
InChIKeyAGMJBBAOHUPKAV-CQSZACIVSA-N
XLogP2.73
TPSA123.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

methyl 3-amino-2-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1H-indol-3-yl]propanoate
CID 158232060
tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate
CID 22981317
N-[1-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylmethanimine oxide
CID 89387656
methyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-nitrophenyl]acetate
CID 19698358
ethyl (2S)-3-nitro-2-(5-phenylmethoxy-1H-indol-3-yl)propanoate
CID 155160271
tert-butyl N-[(5-chloro-1H-indol-3-yl)methyl]carbamate
CID 71299888
methyl 2,3-dihydroxy-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 171865086
tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate
CID 174249930
tert-butyl N-(1H-indazol-5-ylmethyl)carbamate
CID 59462463
methyl 3-(1H-indol-3-yl)-2-nitrobutanoate
CID 2853837
tert-butyl N-[5-(2-hydroxypropyl)-1H-indol-3-yl]carbamate
CID 167467699
tert-butyl N-[(3-hydroxy-5-nitrophenyl)methyl]carbamate
CID 170647020

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-indol-3-yl]-3-nitropropanoate?
The IUPAC name of methyl (2S)-2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-indol-3-yl]-3-nitropropanoate (CID 157107690) is methyl (2S)-2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-indol-3-yl]-3-nitropropanoate.
What is the SMILES notation for methyl (2S)-2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-indol-3-yl]-3-nitropropanoate?
The canonical SMILES for methyl (2S)-2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-indol-3-yl]-3-nitropropanoate is COC(=O)[C@H](C[N+](=O)[O-])c1c[nH]c2ccc(CNC(=O)OC(C)(C)C)cc12.
What is the InChIKey of methyl (2S)-2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-indol-3-yl]-3-nitropropanoate?
The InChIKey is AGMJBBAOHUPKAV-CQSZACIVSA-N. The full InChI is InChI=1S/C18H23N3O6/c1-18(2,3)27-17(23)20-8-11-5-6-15-12(7-11)13(9-19-15)14(10-21(24)25)16(22)26-4/h5-7,9,14,19H,8,10H2,1-4H3,(H,20,23)/t14-/m1/s1.
What are the key properties of methyl (2S)-2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-indol-3-yl]-3-nitropropanoate?
methyl (2S)-2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-indol-3-yl]-3-nitropropanoate has a molecular weight of 377.40 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-indol-3-yl]-3-nitropropanoate is sourced from PubChem (CID 157107690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).