butyl 4-[[4-benzyl-2-(4-methoxycarbonylphenyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate

C35H41N3O5 — CID 175829193

IUPACbutyl 4-[[4-benzyl-2-(4-methoxycarbonylphenyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
SMILESCCCCOC(=O)n1ccc2c(CN3CCN(Cc4ccccc4)CC3c3ccc(C(=O)OC)cc3)c(OC)cc(C)c21
InChIInChI=1S/C35H41N3O5/c1-5-6-20-43-35(40)38-17-16-29-30(32(41-3)21-25(2)33(29)38)23-37-19-18-36(22-26-10-8-7-9-11-26)24-31(37)27-12-14-28(15-13-27)34(39)42-4/h7-17,21,31H,5-6,18-20,22-24H2,1-4H3
InChIKeyVIYKLQVQXQILEP-UHFFFAOYSA-N
MW583.73 g/mol
LogP6.59
Rot. Bonds10

About butyl 4-[[4-benzyl-2-(4-methoxycarbonylphenyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate

butyl 4-[[4-benzyl-2-(4-methoxycarbonylphenyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate (PubChem CID 175829193) has the molecular formula C35H41N3O5 and a molecular weight of 583.73 g/mol. Its IUPAC name is butyl 4-[[4-benzyl-2-(4-methoxycarbonylphenyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[[4-benzyl-2-(4-methoxycarbonylphenyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
PubChem CID175829193
Molecular FormulaC35H41N3O5
Molecular Weight583.73 g/mol
Exact Mass583.30
IUPAC Namebutyl 4-[[4-benzyl-2-(4-methoxycarbonylphenyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
SMILESCCCCOC(=O)n1ccc2c(CN3CCN(Cc4ccccc4)CC3c3ccc(C(=O)OC)cc3)c(OC)cc(C)c21
InChIInChI=1S/C35H41N3O5/c1-5-6-20-43-35(40)38-17-16-29-30(32(41-3)21-25(2)33(29)38)23-37-19-18-36(22-26-10-8-7-9-11-26)24-31(37)27-12-14-28(15-13-27)34(39)42-4/h7-17,21,31H,5-6,18-20,22-24H2,1-4H3
InChIKeyVIYKLQVQXQILEP-UHFFFAOYSA-N
XLogP6.59
TPSA73.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.73
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze butyl 4-[[4-benzyl-2-(4-methoxycarbonylphenyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-[[4-amino-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
CID 175517120
4-[[4-ethoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
CID 121362609
tert-butyl 4-[[4-benzoyloxy-2-(3-hydroxy-4-methoxycarbonylphenyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 175627054
4-[[(2S)-4-(5-chlorothiophen-2-yl)-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
CID 170632783
tert-butyl 4-[[2-(3-hydroxy-4-methoxycarbonylphenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 171840164
tert-butyl 4-[[6-(difluoromethyl)-3-(4-methoxycarbonylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 171840180
tert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-(oxan-4-yl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 167472425
tert-butyl 5-methoxy-4-[[(1S,2R,4S,8R)-8-(4-methoxycarbonylphenyl)-3,3-dimethyl-6,9-diazatricyclo[4.4.0.02,4]decan-9-yl]methyl]-7-methylindole-1-carboxylate
CID 178167273
tert-butyl 5-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]-7-methylindole-1-carboxylate;methyl benzoate
CID 144777732
methyl 4-[(2S,4S,6S)-8-[(5-methoxy-1,7-dimethylindol-4-yl)methyl]-1,8-diazatricyclo[4.4.0.02,4]decan-9-yl]benzoate
CID 175628010
tert-butyl 4-[[(2R)-4-(2,2-difluoroethyl)-2-[4-methoxycarbonyl-3-(propanoylamino)phenyl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 171840534
tert-butyl 4-[[(2S)-2-(2-amino-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 176939827

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[4-benzyl-2-(4-methoxycarbonylphenyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate?
The IUPAC name of butyl 4-[[4-benzyl-2-(4-methoxycarbonylphenyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate (CID 175829193) is butyl 4-[[4-benzyl-2-(4-methoxycarbonylphenyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate.
What is the SMILES notation for butyl 4-[[4-benzyl-2-(4-methoxycarbonylphenyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate?
The canonical SMILES for butyl 4-[[4-benzyl-2-(4-methoxycarbonylphenyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate is CCCCOC(=O)n1ccc2c(CN3CCN(Cc4ccccc4)CC3c3ccc(C(=O)OC)cc3)c(OC)cc(C)c21.
What is the InChIKey of butyl 4-[[4-benzyl-2-(4-methoxycarbonylphenyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate?
The InChIKey is VIYKLQVQXQILEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O5/c1-5-6-20-43-35(40)38-17-16-29-30(32(41-3)21-25(2)33(29)38)23-37-19-18-36(22-26-10-8-7-9-11-26)24-31(37)27-12-14-28(15-13-27)34(39)42-4/h7-17,21,31H,5-6,18-20,22-24H2,1-4H3.
What are the key properties of butyl 4-[[4-benzyl-2-(4-methoxycarbonylphenyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate?
butyl 4-[[4-benzyl-2-(4-methoxycarbonylphenyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate has a molecular weight of 583.73 g/mol, XLogP of 6.59, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[4-benzyl-2-(4-methoxycarbonylphenyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate is sourced from PubChem (CID 175829193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).