ethyl 5-hydroxy-2-methyl-1-[3-(4-nitroanilino)propyl]indole-3-carboxylate

C21H23N3O5 — CID 2926915

IUPACethyl 5-hydroxy-2-methyl-1-[3-(4-nitroanilino)propyl]indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2)c2ccc(O)cc12
InChIInChI=1S/C21H23N3O5/c1-3-29-21(26)20-14(2)23(19-10-9-17(25)13-18(19)20)12-4-11-22-15-5-7-16(8-6-15)24(27)28/h5-10,13,22,25H,3-4,11-12H2,1-2H3
InChIKeyKGVFKECPKJCCTI-UHFFFAOYSA-N
MW397.43 g/mol
LogP4.24
Rot. Bonds8

About ethyl 5-hydroxy-2-methyl-1-[3-(4-nitroanilino)propyl]indole-3-carboxylate

ethyl 5-hydroxy-2-methyl-1-[3-(4-nitroanilino)propyl]indole-3-carboxylate (PubChem CID 2926915) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is ethyl 5-hydroxy-2-methyl-1-[3-(4-nitroanilino)propyl]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-2-methyl-1-[3-(4-nitroanilino)propyl]indole-3-carboxylate
PubChem CID2926915
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Nameethyl 5-hydroxy-2-methyl-1-[3-(4-nitroanilino)propyl]indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2)c2ccc(O)cc12
InChIInChI=1S/C21H23N3O5/c1-3-29-21(26)20-14(2)23(19-10-9-17(25)13-18(19)20)12-4-11-22-15-5-7-16(8-6-15)24(27)28/h5-10,13,22,25H,3-4,11-12H2,1-2H3
InChIKeyKGVFKECPKJCCTI-UHFFFAOYSA-N
XLogP4.24
TPSA106.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-2-methyl-1-[3-(4-nitroanilino)propyl]indole-3-carboxylate?
The IUPAC name of ethyl 5-hydroxy-2-methyl-1-[3-(4-nitroanilino)propyl]indole-3-carboxylate (CID 2926915) is ethyl 5-hydroxy-2-methyl-1-[3-(4-nitroanilino)propyl]indole-3-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-2-methyl-1-[3-(4-nitroanilino)propyl]indole-3-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-2-methyl-1-[3-(4-nitroanilino)propyl]indole-3-carboxylate is CCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2)c2ccc(O)cc12.
What is the InChIKey of ethyl 5-hydroxy-2-methyl-1-[3-(4-nitroanilino)propyl]indole-3-carboxylate?
The InChIKey is KGVFKECPKJCCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-3-29-21(26)20-14(2)23(19-10-9-17(25)13-18(19)20)12-4-11-22-15-5-7-16(8-6-15)24(27)28/h5-10,13,22,25H,3-4,11-12H2,1-2H3.
What are the key properties of ethyl 5-hydroxy-2-methyl-1-[3-(4-nitroanilino)propyl]indole-3-carboxylate?
ethyl 5-hydroxy-2-methyl-1-[3-(4-nitroanilino)propyl]indole-3-carboxylate has a molecular weight of 397.43 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-2-methyl-1-[3-(4-nitroanilino)propyl]indole-3-carboxylate is sourced from PubChem (CID 2926915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).