3-[methyl-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]amino]propanoic acid;hydrochloride

C14H18ClN3O5 — CID 119911081

IUPAC3-[methyl-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]amino]propanoic acid;hydrochloride
SMILESCN(CCC(=O)O)CC(=O)N1CCc2ccc([N+](=O)[O-])cc21.Cl
InChIInChI=1S/C14H17N3O5.ClH/c1-15(6-5-14(19)20)9-13(18)16-7-4-10-2-3-11(17(21)22)8-12(10)16;/h2-3,8H,4-7,9H2,1H3,(H,19,20);1H
InChIKeyPNVWHXGPUISGFZ-UHFFFAOYSA-N
MW343.77 g/mol
LogP1.31
Rot. Bonds6

About 3-[methyl-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]amino]propanoic acid;hydrochloride

3-[methyl-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]amino]propanoic acid;hydrochloride (PubChem CID 119911081) has the molecular formula C14H18ClN3O5 and a molecular weight of 343.77 g/mol. Its IUPAC name is 3-[methyl-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]amino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[methyl-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]amino]propanoic acid;hydrochloride
PubChem CID119911081
Molecular FormulaC14H18ClN3O5
Molecular Weight343.77 g/mol
Exact Mass343.09
IUPAC Name3-[methyl-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]amino]propanoic acid;hydrochloride
SMILESCN(CCC(=O)O)CC(=O)N1CCc2ccc([N+](=O)[O-])cc21.Cl
InChIInChI=1S/C14H17N3O5.ClH/c1-15(6-5-14(19)20)9-13(18)16-7-4-10-2-3-11(17(21)22)8-12(10)16;/h2-3,8H,4-7,9H2,1H3,(H,19,20);1H
InChIKeyPNVWHXGPUISGFZ-UHFFFAOYSA-N
XLogP1.31
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 51.31
H-Bond Donors ≤ 51
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

2-(methylamino)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119699453
2-[[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-propan-2-ylamino]acetamide
CID 38562265
1-(6-nitro-2,3-dihydroindol-1-yl)hexadecan-1-one
CID 2848232
methyl 9-(6-nitro-2,3-dihydroindol-1-yl)-9-oxononanoate
CID 171647830
1-(6-nitro-2,3-dihydroindol-1-yl)-3-phenoxypropan-1-one
CID 37163328
1-(6-nitro-2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylethanone
CID 32728455
2-[1-(2-fluorophenyl)ethyl-methylamino]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 87017956
5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
CID 155928155
1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 4005404
3-(3,5-dimethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 37161133
1-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908515
2-(2-fluorophenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 17439636

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]amino]propanoic acid;hydrochloride?
The IUPAC name of 3-[methyl-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]amino]propanoic acid;hydrochloride (CID 119911081) is 3-[methyl-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]amino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[methyl-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]amino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[methyl-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]amino]propanoic acid;hydrochloride is CN(CCC(=O)O)CC(=O)N1CCc2ccc([N+](=O)[O-])cc21.Cl.
What is the InChIKey of 3-[methyl-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]amino]propanoic acid;hydrochloride?
The InChIKey is PNVWHXGPUISGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5.ClH/c1-15(6-5-14(19)20)9-13(18)16-7-4-10-2-3-11(17(21)22)8-12(10)16;/h2-3,8H,4-7,9H2,1H3,(H,19,20);1H.
What are the key properties of 3-[methyl-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]amino]propanoic acid;hydrochloride?
3-[methyl-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]amino]propanoic acid;hydrochloride has a molecular weight of 343.77 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 119911081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).