ethyl 4-[5-(aminomethyl)-1'-(5-phenylfuran-2-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-(2-methylhydrazinyl)-4-oxobutanoate

C31H37N5O5 — CID 68732662

IUPACethyl 4-[5-(aminomethyl)-1'-(5-phenylfuran-2-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-(2-methylhydrazinyl)-4-oxobutanoate
SMILESCCOC(=O)CC(NNC)C(=O)N1CC2(CCN(C(=O)c3ccc(-c4ccccc4)o3)CC2)c2cc(CN)ccc21
InChIInChI=1S/C31H37N5O5/c1-3-40-28(37)18-24(34-33-2)29(38)36-20-31(23-17-21(19-32)9-10-25(23)36)13-15-35(16-14-31)30(39)27-12-11-26(41-27)22-7-5-4-6-8-22/h4-12,17,24,33-34H,3,13-16,18-20,32H2,1-2H3
InChIKeyGWEAGRYWTADQRE-UHFFFAOYSA-N
MW559.67 g/mol
LogP2.97
Rot. Bonds9

About ethyl 4-[5-(aminomethyl)-1'-(5-phenylfuran-2-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-(2-methylhydrazinyl)-4-oxobutanoate

ethyl 4-[5-(aminomethyl)-1'-(5-phenylfuran-2-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-(2-methylhydrazinyl)-4-oxobutanoate (PubChem CID 68732662) has the molecular formula C31H37N5O5 and a molecular weight of 559.67 g/mol. Its IUPAC name is ethyl 4-[5-(aminomethyl)-1'-(5-phenylfuran-2-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-(2-methylhydrazinyl)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[5-(aminomethyl)-1'-(5-phenylfuran-2-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-(2-methylhydrazinyl)-4-oxobutanoate
PubChem CID68732662
Molecular FormulaC31H37N5O5
Molecular Weight559.67 g/mol
Exact Mass559.28
IUPAC Nameethyl 4-[5-(aminomethyl)-1'-(5-phenylfuran-2-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-(2-methylhydrazinyl)-4-oxobutanoate
SMILESCCOC(=O)CC(NNC)C(=O)N1CC2(CCN(C(=O)c3ccc(-c4ccccc4)o3)CC2)c2cc(CN)ccc21
InChIInChI=1S/C31H37N5O5/c1-3-40-28(37)18-24(34-33-2)29(38)36-20-31(23-17-21(19-32)9-10-25(23)36)13-15-35(16-14-31)30(39)27-12-11-26(41-27)22-7-5-4-6-8-22/h4-12,17,24,33-34H,3,13-16,18-20,32H2,1-2H3
InChIKeyGWEAGRYWTADQRE-UHFFFAOYSA-N
XLogP2.97
TPSA130.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.67
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(aminomethyl)-1'-(5-phenylfuran-2-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-(2-methylhydrazinyl)-4-oxobutanoate?
The IUPAC name of ethyl 4-[5-(aminomethyl)-1'-(5-phenylfuran-2-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-(2-methylhydrazinyl)-4-oxobutanoate (CID 68732662) is ethyl 4-[5-(aminomethyl)-1'-(5-phenylfuran-2-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-(2-methylhydrazinyl)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[5-(aminomethyl)-1'-(5-phenylfuran-2-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-(2-methylhydrazinyl)-4-oxobutanoate?
The canonical SMILES for ethyl 4-[5-(aminomethyl)-1'-(5-phenylfuran-2-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-(2-methylhydrazinyl)-4-oxobutanoate is CCOC(=O)CC(NNC)C(=O)N1CC2(CCN(C(=O)c3ccc(-c4ccccc4)o3)CC2)c2cc(CN)ccc21.
What is the InChIKey of ethyl 4-[5-(aminomethyl)-1'-(5-phenylfuran-2-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-(2-methylhydrazinyl)-4-oxobutanoate?
The InChIKey is GWEAGRYWTADQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O5/c1-3-40-28(37)18-24(34-33-2)29(38)36-20-31(23-17-21(19-32)9-10-25(23)36)13-15-35(16-14-31)30(39)27-12-11-26(41-27)22-7-5-4-6-8-22/h4-12,17,24,33-34H,3,13-16,18-20,32H2,1-2H3.
What are the key properties of ethyl 4-[5-(aminomethyl)-1'-(5-phenylfuran-2-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-(2-methylhydrazinyl)-4-oxobutanoate?
ethyl 4-[5-(aminomethyl)-1'-(5-phenylfuran-2-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-(2-methylhydrazinyl)-4-oxobutanoate has a molecular weight of 559.67 g/mol, XLogP of 2.97, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(aminomethyl)-1'-(5-phenylfuran-2-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-(2-methylhydrazinyl)-4-oxobutanoate is sourced from PubChem (CID 68732662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).