tert-butyl 4-[[2-(4-hydroxyphenyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate

C29H36F3N3O4 — CID 171840232

IUPACtert-butyl 4-[[2-(4-hydroxyphenyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
SMILESCOc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CCCN(CC(F)(F)F)CC1c1ccc(O)cc1
InChIInChI=1S/C29H36F3N3O4/c1-19-15-25(38-5)23(22-11-14-35(26(19)22)27(37)39-28(2,3)4)16-34-13-6-12-33(18-29(30,31)32)17-24(34)20-7-9-21(36)10-8-20/h7-11,14-15,24,36H,6,12-13,16-18H2,1-5H3
InChIKeyASBSJRIJXZSQKK-UHFFFAOYSA-N
MW547.62 g/mol
LogP6.26
Rot. Bonds5

About tert-butyl 4-[[2-(4-hydroxyphenyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate

tert-butyl 4-[[2-(4-hydroxyphenyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate (PubChem CID 171840232) has the molecular formula C29H36F3N3O4 and a molecular weight of 547.62 g/mol. Its IUPAC name is tert-butyl 4-[[2-(4-hydroxyphenyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(4-hydroxyphenyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
PubChem CID171840232
Molecular FormulaC29H36F3N3O4
Molecular Weight547.62 g/mol
Exact Mass547.27
IUPAC Nametert-butyl 4-[[2-(4-hydroxyphenyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
SMILESCOc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CCCN(CC(F)(F)F)CC1c1ccc(O)cc1
InChIInChI=1S/C29H36F3N3O4/c1-19-15-25(38-5)23(22-11-14-35(26(19)22)27(37)39-28(2,3)4)16-34-13-6-12-33(18-29(30,31)32)17-24(34)20-7-9-21(36)10-8-20/h7-11,14-15,24,36H,6,12-13,16-18H2,1-5H3
InChIKeyASBSJRIJXZSQKK-UHFFFAOYSA-N
XLogP6.26
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.62
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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 5-methoxy-7-methyl-4-[[2-(4-methylsulfanylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate
CID 169049787
tert-butyl 5-methoxy-7-methyl-4-[[2-[4-(methylsulfonimidoyl)phenyl]piperidin-1-yl]methyl]indole-1-carboxylate
CID 169049804
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-[[2-(2-fluoro-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 121362623
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
tert-butyl 5-methoxy-7-methyl-4-[[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]indole-1-carboxylate
CID 171840471
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-[[4-(2,2-difluoroethyl)-2-[4-methoxycarbonyl-3-(2-oxopiperidin-1-yl)phenyl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 171840486
tert-butyl 5-hydroxy-4-[[2-[4-methoxycarbonyl-3-(trifluoromethylsulfonyloxy)phenyl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 175624711
tert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]piperidin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 166158219

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(4-hydroxyphenyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(4-hydroxyphenyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate (CID 171840232) is tert-butyl 4-[[2-(4-hydroxyphenyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(4-hydroxyphenyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(4-hydroxyphenyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate is COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CCCN(CC(F)(F)F)CC1c1ccc(O)cc1.
What is the InChIKey of tert-butyl 4-[[2-(4-hydroxyphenyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate?
The InChIKey is ASBSJRIJXZSQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N3O4/c1-19-15-25(38-5)23(22-11-14-35(26(19)22)27(37)39-28(2,3)4)16-34-13-6-12-33(18-29(30,31)32)17-24(34)20-7-9-21(36)10-8-20/h7-11,14-15,24,36H,6,12-13,16-18H2,1-5H3.
What are the key properties of tert-butyl 4-[[2-(4-hydroxyphenyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate?
tert-butyl 4-[[2-(4-hydroxyphenyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate has a molecular weight of 547.62 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(4-hydroxyphenyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate is sourced from PubChem (CID 171840232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).