methyl (2S,3aR,7aR)-1-[4-(ethylamino)-3-nitrobenzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C19H25N3O5 — CID 124726512

IUPACmethyl (2S,3aR,7aR)-1-[4-(ethylamino)-3-nitrobenzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCCNc1ccc(C(=O)N2[C@@H]3CCCC[C@@H]3C[C@H]2C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C19H25N3O5/c1-3-20-14-9-8-13(11-16(14)22(25)26)18(23)21-15-7-5-4-6-12(15)10-17(21)19(24)27-2/h8-9,11-12,15,17,20H,3-7,10H2,1-2H3/t12-,15-,17+/m1/s1
InChIKeyCCARUKSCKPYHRS-VMGRFDJRSA-N
MW375.43 g/mol
LogP2.97
Rot. Bonds5

About methyl (2S,3aR,7aR)-1-[4-(ethylamino)-3-nitrobenzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl (2S,3aR,7aR)-1-[4-(ethylamino)-3-nitrobenzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 124726512) has the molecular formula C19H25N3O5 and a molecular weight of 375.43 g/mol. Its IUPAC name is methyl (2S,3aR,7aR)-1-[4-(ethylamino)-3-nitrobenzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aR,7aR)-1-[4-(ethylamino)-3-nitrobenzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID124726512
Molecular FormulaC19H25N3O5
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Namemethyl (2S,3aR,7aR)-1-[4-(ethylamino)-3-nitrobenzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCCNc1ccc(C(=O)N2[C@@H]3CCCC[C@@H]3C[C@H]2C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C19H25N3O5/c1-3-20-14-9-8-13(11-16(14)22(25)26)18(23)21-15-7-5-4-6-12(15)10-17(21)19(24)27-2/h8-9,11-12,15,17,20H,3-7,10H2,1-2H3/t12-,15-,17+/m1/s1
InChIKeyCCARUKSCKPYHRS-VMGRFDJRSA-N
XLogP2.97
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 ≤ 52.97
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'}

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Related Compounds

methyl (2S,3aS,7aS)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11162004
[4-(ethylamino)-3-nitrophenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 60675953
methyl 1-[2-(2-nitrophenoxy)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 55513767
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone
CID 9489586
[4-(ethylamino)-3-nitrophenyl]-thiomorpholin-4-ylmethanone
CID 62165238
[1-[4-(ethylamino)-3-nitrobenzoyl]piperidin-3-yl]carbamic acid
CID 122702883
methyl 1-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 55513605
methyl 1-[6-(cyclopropylamino)pyridine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 71937442
methyl 1-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 55513691
methyl 1-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 55514582
methyl 1-(1-methylpyrazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 51075508
methyl (2S,3aS,7aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 132942864

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aR,7aR)-1-[4-(ethylamino)-3-nitrobenzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl (2S,3aR,7aR)-1-[4-(ethylamino)-3-nitrobenzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 124726512) is methyl (2S,3aR,7aR)-1-[4-(ethylamino)-3-nitrobenzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl (2S,3aR,7aR)-1-[4-(ethylamino)-3-nitrobenzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl (2S,3aR,7aR)-1-[4-(ethylamino)-3-nitrobenzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is CCNc1ccc(C(=O)N2[C@@H]3CCCC[C@@H]3C[C@H]2C(=O)OC)cc1[N+](=O)[O-].
What is the InChIKey of methyl (2S,3aR,7aR)-1-[4-(ethylamino)-3-nitrobenzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is CCARUKSCKPYHRS-VMGRFDJRSA-N. The full InChI is InChI=1S/C19H25N3O5/c1-3-20-14-9-8-13(11-16(14)22(25)26)18(23)21-15-7-5-4-6-12(15)10-17(21)19(24)27-2/h8-9,11-12,15,17,20H,3-7,10H2,1-2H3/t12-,15-,17+/m1/s1.
What are the key properties of methyl (2S,3aR,7aR)-1-[4-(ethylamino)-3-nitrobenzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl (2S,3aR,7aR)-1-[4-(ethylamino)-3-nitrobenzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 375.43 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aR,7aR)-1-[4-(ethylamino)-3-nitrobenzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 124726512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).