ethyl 5-(benzhydrylideneamino)-6-ethyl-1-methyl-3-propan-2-yloxypyrrolo[2,3-b]pyridine-2-carboxylate

C29H31N3O3 — CID 88548103

IUPACethyl 5-(benzhydrylideneamino)-6-ethyl-1-methyl-3-propan-2-yloxypyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1c(OC(C)C)c2cc(N=C(c3ccccc3)c3ccccc3)c(CC)nc2n1C
InChIInChI=1S/C29H31N3O3/c1-6-23-24(30-25(20-14-10-8-11-15-20)21-16-12-9-13-17-21)18-22-27(35-19(3)4)26(29(33)34-7-2)32(5)28(22)31-23/h8-19H,6-7H2,1-5H3
InChIKeyFMFUXLBBGANFIL-UHFFFAOYSA-N
MW469.59 g/mol
LogP6.27
Rot. Bonds8

About ethyl 5-(benzhydrylideneamino)-6-ethyl-1-methyl-3-propan-2-yloxypyrrolo[2,3-b]pyridine-2-carboxylate

ethyl 5-(benzhydrylideneamino)-6-ethyl-1-methyl-3-propan-2-yloxypyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 88548103) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is ethyl 5-(benzhydrylideneamino)-6-ethyl-1-methyl-3-propan-2-yloxypyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(benzhydrylideneamino)-6-ethyl-1-methyl-3-propan-2-yloxypyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID88548103
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Nameethyl 5-(benzhydrylideneamino)-6-ethyl-1-methyl-3-propan-2-yloxypyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1c(OC(C)C)c2cc(N=C(c3ccccc3)c3ccccc3)c(CC)nc2n1C
InChIInChI=1S/C29H31N3O3/c1-6-23-24(30-25(20-14-10-8-11-15-20)21-16-12-9-13-17-21)18-22-27(35-19(3)4)26(29(33)34-7-2)32(5)28(22)31-23/h8-19H,6-7H2,1-5H3
InChIKeyFMFUXLBBGANFIL-UHFFFAOYSA-N
XLogP6.27
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 5-(benzhydrylideneamino)-6-ethyl-1-methyl-3-propan-2-yloxypyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

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Related Compounds

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CID 88548203
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CID 159843645
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CID 158970570
CID 158970570
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ethyl 3,5-dimethyl-2-(3-nitro-4-propan-2-yloxyphenyl)imidazole-4-carboxylate
CID 139632517
diethyl 8-methyl-3,13-bis(1-phenylpropyl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-dicarboxylate
CID 11801049
1-phenylethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
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diethyl 9-ethylpyrido[2,3-b]indole-2,3-dicarboxylate
CID 15309070

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(benzhydrylideneamino)-6-ethyl-1-methyl-3-propan-2-yloxypyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 5-(benzhydrylideneamino)-6-ethyl-1-methyl-3-propan-2-yloxypyrrolo[2,3-b]pyridine-2-carboxylate (CID 88548103) is ethyl 5-(benzhydrylideneamino)-6-ethyl-1-methyl-3-propan-2-yloxypyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 5-(benzhydrylideneamino)-6-ethyl-1-methyl-3-propan-2-yloxypyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 5-(benzhydrylideneamino)-6-ethyl-1-methyl-3-propan-2-yloxypyrrolo[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1c(OC(C)C)c2cc(N=C(c3ccccc3)c3ccccc3)c(CC)nc2n1C.
What is the InChIKey of ethyl 5-(benzhydrylideneamino)-6-ethyl-1-methyl-3-propan-2-yloxypyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is FMFUXLBBGANFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-6-23-24(30-25(20-14-10-8-11-15-20)21-16-12-9-13-17-21)18-22-27(35-19(3)4)26(29(33)34-7-2)32(5)28(22)31-23/h8-19H,6-7H2,1-5H3.
What are the key properties of ethyl 5-(benzhydrylideneamino)-6-ethyl-1-methyl-3-propan-2-yloxypyrrolo[2,3-b]pyridine-2-carboxylate?
ethyl 5-(benzhydrylideneamino)-6-ethyl-1-methyl-3-propan-2-yloxypyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 469.59 g/mol, XLogP of 6.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(benzhydrylideneamino)-6-ethyl-1-methyl-3-propan-2-yloxypyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 88548103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).