benzyl N-[(2S)-1-(4,7-dinitro-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]carbamate

C19H18N4O7 — CID 101478371

IUPACbenzyl N-[(2S)-1-(4,7-dinitro-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCc2c([N+](=O)[O-])ccc([N+](=O)[O-])c21
InChIInChI=1S/C19H18N4O7/c1-12(20-19(25)30-11-13-5-3-2-4-6-13)18(24)21-10-9-14-15(22(26)27)7-8-16(17(14)21)23(28)29/h2-8,12H,9-11H2,1H3,(H,20,25)/t12-/m0/s1
InChIKeyIDQFSBZDWWGORC-LBPRGKRZSA-N
MW414.37 g/mol
LogP2.71
Rot. Bonds6

About benzyl N-[(2S)-1-(4,7-dinitro-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-(4,7-dinitro-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 101478371) has the molecular formula C19H18N4O7 and a molecular weight of 414.37 g/mol. Its IUPAC name is benzyl N-[(2S)-1-(4,7-dinitro-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-(4,7-dinitro-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]carbamate
PubChem CID101478371
Molecular FormulaC19H18N4O7
Molecular Weight414.37 g/mol
Exact Mass414.12
IUPAC Namebenzyl N-[(2S)-1-(4,7-dinitro-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCc2c([N+](=O)[O-])ccc([N+](=O)[O-])c21
InChIInChI=1S/C19H18N4O7/c1-12(20-19(25)30-11-13-5-3-2-4-6-13)18(24)21-10-9-14-15(22(26)27)7-8-16(17(14)21)23(28)29/h2-8,12H,9-11H2,1H3,(H,20,25)/t12-/m0/s1
InChIKeyIDQFSBZDWWGORC-LBPRGKRZSA-N
XLogP2.71
TPSA144.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

benzyl N-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 67654801
benzyl N-[(2S)-1-oxo-1-[16-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-2-yl]carbamate
CID 13291357
benzyl N-[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamate
CID 93481132
pyrrolidin-1-yl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 67865153
(2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 6992428
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
methyl (2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 175816508
methyl (2R)-3-(3,4-dinitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 25135866
benzyl N-[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 74765224

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-(4,7-dinitro-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-(4,7-dinitro-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]carbamate (CID 101478371) is benzyl N-[(2S)-1-(4,7-dinitro-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-(4,7-dinitro-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-(4,7-dinitro-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCc2c([N+](=O)[O-])ccc([N+](=O)[O-])c21.
What is the InChIKey of benzyl N-[(2S)-1-(4,7-dinitro-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is IDQFSBZDWWGORC-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18N4O7/c1-12(20-19(25)30-11-13-5-3-2-4-6-13)18(24)21-10-9-14-15(22(26)27)7-8-16(17(14)21)23(28)29/h2-8,12H,9-11H2,1H3,(H,20,25)/t12-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-(4,7-dinitro-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-(4,7-dinitro-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 414.37 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-(4,7-dinitro-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 101478371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).