methyl 2-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-nitrobenzoyl]amino]propanoate

C19H25N3O5 — CID 133354483

IUPACmethyl 2-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-nitrobenzoyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)c1ccc(N2CCC3CCCCC32)c([N+](=O)[O-])c1
InChIInChI=1S/C19H25N3O5/c1-12(19(24)27-2)20-18(23)14-7-8-16(17(11-14)22(25)26)21-10-9-13-5-3-4-6-15(13)21/h7-8,11-13,15H,3-6,9-10H2,1-2H3,(H,20,23)
InChIKeyHYNZCQQWUBRTNK-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.65
Rot. Bonds5

About methyl 2-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-nitrobenzoyl]amino]propanoate

methyl 2-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-nitrobenzoyl]amino]propanoate (PubChem CID 133354483) has the molecular formula C19H25N3O5 and a molecular weight of 375.43 g/mol. Its IUPAC name is methyl 2-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-nitrobenzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-nitrobenzoyl]amino]propanoate
PubChem CID133354483
Molecular FormulaC19H25N3O5
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Namemethyl 2-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-nitrobenzoyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)c1ccc(N2CCC3CCCCC32)c([N+](=O)[O-])c1
InChIInChI=1S/C19H25N3O5/c1-12(19(24)27-2)20-18(23)14-7-8-16(17(11-14)22(25)26)21-10-9-13-5-3-4-6-15(13)21/h7-8,11-13,15H,3-6,9-10H2,1-2H3,(H,20,23)
InChIKeyHYNZCQQWUBRTNK-UHFFFAOYSA-N
XLogP2.65
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.65
H-Bond Donors ≤ 51
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'}

Analyze methyl 2-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-nitrobenzoyl]amino]propanoate with MolForge

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Related Compounds

(2R)-1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-2-carboxylic acid
CID 122051881
4-[(3aR,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-3-nitrobenzamide
CID 124856062
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-nitrobenzoic acid
CID 65320781
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxylic acid
CID 122048628
4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide
CID 35869005
4-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-N-methyl-3-nitrobenzamide
CID 124799982
methyl 3-methyl-2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]pentanoate
CID 112791625
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-nitrobenzaldehyde
CID 102726982
1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]pyrrolidine-2-carboxylic acid
CID 122058973
(2R)-1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxylic acid
CID 120965117
4-amino-N-(1-amino-1-oxopropan-2-yl)-3-nitrobenzamide
CID 60698727

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-nitrobenzoyl]amino]propanoate?
The IUPAC name of methyl 2-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-nitrobenzoyl]amino]propanoate (CID 133354483) is methyl 2-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-nitrobenzoyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-nitrobenzoyl]amino]propanoate?
The canonical SMILES for methyl 2-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-nitrobenzoyl]amino]propanoate is COC(=O)C(C)NC(=O)c1ccc(N2CCC3CCCCC32)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-nitrobenzoyl]amino]propanoate?
The InChIKey is HYNZCQQWUBRTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5/c1-12(19(24)27-2)20-18(23)14-7-8-16(17(11-14)22(25)26)21-10-9-13-5-3-4-6-15(13)21/h7-8,11-13,15H,3-6,9-10H2,1-2H3,(H,20,23).
What are the key properties of methyl 2-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-nitrobenzoyl]amino]propanoate?
methyl 2-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-nitrobenzoyl]amino]propanoate has a molecular weight of 375.43 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-nitrobenzoyl]amino]propanoate is sourced from PubChem (CID 133354483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).