tert-butyl 5-methoxy-4-[[2-(4-methoxycarbonyl-3-methylphenyl)piperazin-1-yl]methyl]-7-methylindole-1-carboxylate

C29H37N3O5 — CID 171840612

IUPACtert-butyl 5-methoxy-4-[[2-(4-methoxycarbonyl-3-methylphenyl)piperazin-1-yl]methyl]-7-methylindole-1-carboxylate
SMILESCOC(=O)c1ccc(C2CNCCN2Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C29H37N3O5/c1-18-14-20(8-9-21(18)27(33)36-7)24-16-30-11-13-31(24)17-23-22-10-12-32(28(34)37-29(3,4)5)26(22)19(2)15-25(23)35-6/h8-10,12,14-15,24,30H,11,13,16-17H2,1-7H3
InChIKeyCHUDIYQUTIUVBI-UHFFFAOYSA-N
MW507.63 g/mol
LogP4.98
Rot. Bonds5

About tert-butyl 5-methoxy-4-[[2-(4-methoxycarbonyl-3-methylphenyl)piperazin-1-yl]methyl]-7-methylindole-1-carboxylate

tert-butyl 5-methoxy-4-[[2-(4-methoxycarbonyl-3-methylphenyl)piperazin-1-yl]methyl]-7-methylindole-1-carboxylate (PubChem CID 171840612) has the molecular formula C29H37N3O5 and a molecular weight of 507.63 g/mol. Its IUPAC name is tert-butyl 5-methoxy-4-[[2-(4-methoxycarbonyl-3-methylphenyl)piperazin-1-yl]methyl]-7-methylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methoxy-4-[[2-(4-methoxycarbonyl-3-methylphenyl)piperazin-1-yl]methyl]-7-methylindole-1-carboxylate
PubChem CID171840612
Molecular FormulaC29H37N3O5
Molecular Weight507.63 g/mol
Exact Mass507.27
IUPAC Nametert-butyl 5-methoxy-4-[[2-(4-methoxycarbonyl-3-methylphenyl)piperazin-1-yl]methyl]-7-methylindole-1-carboxylate
SMILESCOC(=O)c1ccc(C2CNCCN2Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C29H37N3O5/c1-18-14-20(8-9-21(18)27(33)36-7)24-16-30-11-13-31(24)17-23-22-10-12-32(28(34)37-29(3,4)5)26(22)19(2)15-25(23)35-6/h8-10,12,14-15,24,30H,11,13,16-17H2,1-7H3
InChIKeyCHUDIYQUTIUVBI-UHFFFAOYSA-N
XLogP4.98
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 4-[[2-(2-fluoro-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 121362623
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-[[2-(3-amino-4-methoxycarbonylphenyl)-4-ethoxypiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane
CID 176939892
tert-butyl 4-[[4-benzoyloxy-2-(3-hydroxy-4-methoxycarbonylphenyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 175627054
tert-butyl 4-[[(2S)-4-(2,2-difluoroethyl)-2-[4-methoxycarbonyl-3-(2,2,2-trifluoroethylamino)phenyl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 171840412
tert-butyl 4-[[(2S)-2-(2-amino-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 176939827
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 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-7-methyl-4-[[2-(4-methylsulfanylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate
CID 169049787
tert-butyl 4-[[(2S)-2-[3-[(3,3-difluorocyclobutyl)amino]-4-methoxycarbonylphenyl]-4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 171840561
tert-butyl 4-[[2-(6-amino-5-methoxycarbonyl-2-pyridinyl)-4,4-difluoropiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane
CID 176939834
tert-butyl 4-[[(2S)-4-(cyclopropylmethoxy)-2-(4-ethoxycarbonyl-3-fluorophenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 169049846

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methoxy-4-[[2-(4-methoxycarbonyl-3-methylphenyl)piperazin-1-yl]methyl]-7-methylindole-1-carboxylate?
The IUPAC name of tert-butyl 5-methoxy-4-[[2-(4-methoxycarbonyl-3-methylphenyl)piperazin-1-yl]methyl]-7-methylindole-1-carboxylate (CID 171840612) is tert-butyl 5-methoxy-4-[[2-(4-methoxycarbonyl-3-methylphenyl)piperazin-1-yl]methyl]-7-methylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-methoxy-4-[[2-(4-methoxycarbonyl-3-methylphenyl)piperazin-1-yl]methyl]-7-methylindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-methoxy-4-[[2-(4-methoxycarbonyl-3-methylphenyl)piperazin-1-yl]methyl]-7-methylindole-1-carboxylate is COC(=O)c1ccc(C2CNCCN2Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)cc1C.
What is the InChIKey of tert-butyl 5-methoxy-4-[[2-(4-methoxycarbonyl-3-methylphenyl)piperazin-1-yl]methyl]-7-methylindole-1-carboxylate?
The InChIKey is CHUDIYQUTIUVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O5/c1-18-14-20(8-9-21(18)27(33)36-7)24-16-30-11-13-31(24)17-23-22-10-12-32(28(34)37-29(3,4)5)26(22)19(2)15-25(23)35-6/h8-10,12,14-15,24,30H,11,13,16-17H2,1-7H3.
What are the key properties of tert-butyl 5-methoxy-4-[[2-(4-methoxycarbonyl-3-methylphenyl)piperazin-1-yl]methyl]-7-methylindole-1-carboxylate?
tert-butyl 5-methoxy-4-[[2-(4-methoxycarbonyl-3-methylphenyl)piperazin-1-yl]methyl]-7-methylindole-1-carboxylate has a molecular weight of 507.63 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methoxy-4-[[2-(4-methoxycarbonyl-3-methylphenyl)piperazin-1-yl]methyl]-7-methylindole-1-carboxylate is sourced from PubChem (CID 171840612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).