tert-butyl 3-[(4-methoxycarbonylphenyl)methyl]-2-(morpholin-4-ylmethyl)indole-1-carboxylate

C27H32N2O5 — CID 118211661

IUPACtert-butyl 3-[(4-methoxycarbonylphenyl)methyl]-2-(morpholin-4-ylmethyl)indole-1-carboxylate
SMILESCOC(=O)c1ccc(Cc2c(CN3CCOCC3)n(C(=O)OC(C)(C)C)c3ccccc23)cc1
InChIInChI=1S/C27H32N2O5/c1-27(2,3)34-26(31)29-23-8-6-5-7-21(23)22(24(29)18-28-13-15-33-16-14-28)17-19-9-11-20(12-10-19)25(30)32-4/h5-12H,13-18H2,1-4H3
InChIKeyRVOZXWUQJOMPEV-UHFFFAOYSA-N
MW464.56 g/mol
LogP4.63
Rot. Bonds5

About tert-butyl 3-[(4-methoxycarbonylphenyl)methyl]-2-(morpholin-4-ylmethyl)indole-1-carboxylate

tert-butyl 3-[(4-methoxycarbonylphenyl)methyl]-2-(morpholin-4-ylmethyl)indole-1-carboxylate (PubChem CID 118211661) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is tert-butyl 3-[(4-methoxycarbonylphenyl)methyl]-2-(morpholin-4-ylmethyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-methoxycarbonylphenyl)methyl]-2-(morpholin-4-ylmethyl)indole-1-carboxylate
PubChem CID118211661
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Nametert-butyl 3-[(4-methoxycarbonylphenyl)methyl]-2-(morpholin-4-ylmethyl)indole-1-carboxylate
SMILESCOC(=O)c1ccc(Cc2c(CN3CCOCC3)n(C(=O)OC(C)(C)C)c3ccccc23)cc1
InChIInChI=1S/C27H32N2O5/c1-27(2,3)34-26(31)29-23-8-6-5-7-21(23)22(24(29)18-28-13-15-33-16-14-28)17-19-9-11-20(12-10-19)25(30)32-4/h5-12H,13-18H2,1-4H3
InChIKeyRVOZXWUQJOMPEV-UHFFFAOYSA-N
XLogP4.63
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
tert-butyl 3-[[3-[(4-methoxycarbonylphenyl)methyl]-2-methylindol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 118212030
1-O-tert-butyl 2-O-methyl 3-(hydroxymethyl)indole-1,2-dicarboxylate
CID 177415354
methyl 4-[[1-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate
CID 118212073
methyl 4-[[1-[[1-[(4-fluorooxan-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate
CID 118211927
tert-butyl 3-(2-methoxy-2-oxoethyl)-2-methylindole-1-carboxylate
CID 118368388
tert-butyl 3-benzyl-2-[tert-butyl(dimethyl)silyl]oxyindole-1-carboxylate
CID 164671045
methyl 4-[[2-methyl-1-(2-piperazin-1-ylethyl)indol-3-yl]methyl]benzoate;hydrochloride
CID 118211796
methyl 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]-2-propylindol-3-yl]methyl]benzoate
CID 118211818
methyl 4-[[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate
CID 118211888
methyl 4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzoate
CID 59416999
methyl 4-[[2-(3,6-dihydro-2H-pyran-4-yl)-1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate
CID 118211897

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-methoxycarbonylphenyl)methyl]-2-(morpholin-4-ylmethyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-methoxycarbonylphenyl)methyl]-2-(morpholin-4-ylmethyl)indole-1-carboxylate (CID 118211661) is tert-butyl 3-[(4-methoxycarbonylphenyl)methyl]-2-(morpholin-4-ylmethyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-methoxycarbonylphenyl)methyl]-2-(morpholin-4-ylmethyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-methoxycarbonylphenyl)methyl]-2-(morpholin-4-ylmethyl)indole-1-carboxylate is COC(=O)c1ccc(Cc2c(CN3CCOCC3)n(C(=O)OC(C)(C)C)c3ccccc23)cc1.
What is the InChIKey of tert-butyl 3-[(4-methoxycarbonylphenyl)methyl]-2-(morpholin-4-ylmethyl)indole-1-carboxylate?
The InChIKey is RVOZXWUQJOMPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-27(2,3)34-26(31)29-23-8-6-5-7-21(23)22(24(29)18-28-13-15-33-16-14-28)17-19-9-11-20(12-10-19)25(30)32-4/h5-12H,13-18H2,1-4H3.
What are the key properties of tert-butyl 3-[(4-methoxycarbonylphenyl)methyl]-2-(morpholin-4-ylmethyl)indole-1-carboxylate?
tert-butyl 3-[(4-methoxycarbonylphenyl)methyl]-2-(morpholin-4-ylmethyl)indole-1-carboxylate has a molecular weight of 464.56 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-methoxycarbonylphenyl)methyl]-2-(morpholin-4-ylmethyl)indole-1-carboxylate is sourced from PubChem (CID 118211661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).