methyl 1-[2-oxo-2-[4-(4-propan-2-ylphenyl)piperazin-1-yl]ethyl]-3-phenylindole-6-carboxylate

C31H33N3O3 — CID 69006396

IUPACmethyl 1-[2-oxo-2-[4-(4-propan-2-ylphenyl)piperazin-1-yl]ethyl]-3-phenylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(-c3ccccc3)cn(CC(=O)N3CCN(c4ccc(C(C)C)cc4)CC3)c2c1
InChIInChI=1S/C31H33N3O3/c1-22(2)23-9-12-26(13-10-23)32-15-17-33(18-16-32)30(35)21-34-20-28(24-7-5-4-6-8-24)27-14-11-25(19-29(27)34)31(36)37-3/h4-14,19-20,22H,15-18,21H2,1-3H3
InChIKeyDUXBDEDQNWKDQH-UHFFFAOYSA-N
MW495.62 g/mol
LogP5.57
Rot. Bonds6

About methyl 1-[2-oxo-2-[4-(4-propan-2-ylphenyl)piperazin-1-yl]ethyl]-3-phenylindole-6-carboxylate

methyl 1-[2-oxo-2-[4-(4-propan-2-ylphenyl)piperazin-1-yl]ethyl]-3-phenylindole-6-carboxylate (PubChem CID 69006396) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is methyl 1-[2-oxo-2-[4-(4-propan-2-ylphenyl)piperazin-1-yl]ethyl]-3-phenylindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-oxo-2-[4-(4-propan-2-ylphenyl)piperazin-1-yl]ethyl]-3-phenylindole-6-carboxylate
PubChem CID69006396
Molecular FormulaC31H33N3O3
Molecular Weight495.62 g/mol
Exact Mass495.25
IUPAC Namemethyl 1-[2-oxo-2-[4-(4-propan-2-ylphenyl)piperazin-1-yl]ethyl]-3-phenylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(-c3ccccc3)cn(CC(=O)N3CCN(c4ccc(C(C)C)cc4)CC3)c2c1
InChIInChI=1S/C31H33N3O3/c1-22(2)23-9-12-26(13-10-23)32-15-17-33(18-16-32)30(35)21-34-20-28(24-7-5-4-6-8-24)27-14-11-25(19-29(27)34)31(36)37-3/h4-14,19-20,22H,15-18,21H2,1-3H3
InChIKeyDUXBDEDQNWKDQH-UHFFFAOYSA-N
XLogP5.57
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze methyl 1-[2-oxo-2-[4-(4-propan-2-ylphenyl)piperazin-1-yl]ethyl]-3-phenylindole-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-[2-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]ethyl]-3-phenylindole-6-carboxylate
CID 70943793
methyl 1-(4-aminobutyl)-3-phenylindole-6-carboxylate
CID 69005481
methyl 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112397
methyl 4-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]amino]benzoate
CID 17407026
methyl 1-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxylate
CID 46650973
3-phenoxy-1-[4-(4-propan-2-ylphenyl)piperazin-1-yl]propan-1-one
CID 113076206
methyl 3-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112396
methyl 4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]benzoate
CID 113078576
2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 17200893
methyl 3-(4-butanoylpiperazin-1-yl)benzoate
CID 113078437
methyl 4-[4-[2-(4-hydroxyphenyl)acetyl]piperazin-1-yl]benzoate
CID 70711272
N-(3-phenylpropyl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113110182

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-oxo-2-[4-(4-propan-2-ylphenyl)piperazin-1-yl]ethyl]-3-phenylindole-6-carboxylate?
The IUPAC name of methyl 1-[2-oxo-2-[4-(4-propan-2-ylphenyl)piperazin-1-yl]ethyl]-3-phenylindole-6-carboxylate (CID 69006396) is methyl 1-[2-oxo-2-[4-(4-propan-2-ylphenyl)piperazin-1-yl]ethyl]-3-phenylindole-6-carboxylate.
What is the SMILES notation for methyl 1-[2-oxo-2-[4-(4-propan-2-ylphenyl)piperazin-1-yl]ethyl]-3-phenylindole-6-carboxylate?
The canonical SMILES for methyl 1-[2-oxo-2-[4-(4-propan-2-ylphenyl)piperazin-1-yl]ethyl]-3-phenylindole-6-carboxylate is COC(=O)c1ccc2c(-c3ccccc3)cn(CC(=O)N3CCN(c4ccc(C(C)C)cc4)CC3)c2c1.
What is the InChIKey of methyl 1-[2-oxo-2-[4-(4-propan-2-ylphenyl)piperazin-1-yl]ethyl]-3-phenylindole-6-carboxylate?
The InChIKey is DUXBDEDQNWKDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O3/c1-22(2)23-9-12-26(13-10-23)32-15-17-33(18-16-32)30(35)21-34-20-28(24-7-5-4-6-8-24)27-14-11-25(19-29(27)34)31(36)37-3/h4-14,19-20,22H,15-18,21H2,1-3H3.
What are the key properties of methyl 1-[2-oxo-2-[4-(4-propan-2-ylphenyl)piperazin-1-yl]ethyl]-3-phenylindole-6-carboxylate?
methyl 1-[2-oxo-2-[4-(4-propan-2-ylphenyl)piperazin-1-yl]ethyl]-3-phenylindole-6-carboxylate has a molecular weight of 495.62 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-oxo-2-[4-(4-propan-2-ylphenyl)piperazin-1-yl]ethyl]-3-phenylindole-6-carboxylate is sourced from PubChem (CID 69006396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).