tert-butyl 4-[[(6S)-2,2-difluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonan-7-yl]methyl]-5-(dimethylamino)-7-methylindole-1-carboxylate

C33H41F2N3O4 — CID 178046978

IUPACtert-butyl 4-[[(6S)-2,2-difluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonan-7-yl]methyl]-5-(dimethylamino)-7-methylindole-1-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2CC3(CCN2Cc2c(N(C)C)cc(C)c4c2ccn4C(=O)OC(C)(C)C)CC(F)(F)C3)cc1
InChIInChI=1S/C33H41F2N3O4/c1-21-16-26(36(5)6)25(24-12-14-38(28(21)24)30(40)42-31(2,3)4)18-37-15-13-32(19-33(34,35)20-32)17-27(37)22-8-10-23(11-9-22)29(39)41-7/h8-12,14,16,27H,13,15,17-20H2,1-7H3/t27-/m0/s1
InChIKeyHIFCTBWXGOBFRH-MHZLTWQESA-N
MW581.70 g/mol
LogP7.34
Rot. Bonds5

About tert-butyl 4-[[(6S)-2,2-difluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonan-7-yl]methyl]-5-(dimethylamino)-7-methylindole-1-carboxylate

tert-butyl 4-[[(6S)-2,2-difluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonan-7-yl]methyl]-5-(dimethylamino)-7-methylindole-1-carboxylate (PubChem CID 178046978) has the molecular formula C33H41F2N3O4 and a molecular weight of 581.70 g/mol. Its IUPAC name is tert-butyl 4-[[(6S)-2,2-difluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonan-7-yl]methyl]-5-(dimethylamino)-7-methylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(6S)-2,2-difluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonan-7-yl]methyl]-5-(dimethylamino)-7-methylindole-1-carboxylate
PubChem CID178046978
Molecular FormulaC33H41F2N3O4
Molecular Weight581.70 g/mol
Exact Mass581.31
IUPAC Nametert-butyl 4-[[(6S)-2,2-difluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonan-7-yl]methyl]-5-(dimethylamino)-7-methylindole-1-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2CC3(CCN2Cc2c(N(C)C)cc(C)c4c2ccn4C(=O)OC(C)(C)C)CC(F)(F)C3)cc1
InChIInChI=1S/C33H41F2N3O4/c1-21-16-26(36(5)6)25(24-12-14-38(28(21)24)30(40)42-31(2,3)4)18-37-15-13-32(19-33(34,35)20-32)17-27(37)22-8-10-23(11-9-22)29(39)41-7/h8-12,14,16,27H,13,15,17-20H2,1-7H3/t27-/m0/s1
InChIKeyHIFCTBWXGOBFRH-MHZLTWQESA-N
XLogP7.34
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.70
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[(6S)-2,2-difluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonan-7-yl]methyl]-5-(dimethylamino)-7-methylindole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[6-[2-[(2-amino-2-oxoethyl)-methylamino]-6-methoxycarbonyl-3-pyridinyl]-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane
CID 176939635
tert-butyl 4-[[(2S,4R)-2-(4-methoxycarbonylphenyl)-4-methylpiperidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate
CID 134382687
tert-butyl 4-[[6-(4-amino-6-methoxycarbonyl-3-pyridinyl)-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane
CID 176939683
tert-butyl 4-[[(6R)-6-[1-(2-ethoxy-2-oxoethyl)pyrazol-4-yl]-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 175928415
tert-butyl 4-[[4,4-difluoro-2-[4-[3-[4-(hydroxymethyl)-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]oxypropoxycarbonyl]phenyl]piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 166762639
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-[[2-(4-methoxycarbonyl-3-methylphenyl)piperazin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 171840612
tert-butyl 4-[[2-(2-fluoro-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 121362623
tert-butyl 4-[[(1S,5R)-6-ethyl-1-(4-methoxycarbonylphenyl)-2,6-diazabicyclo[3.3.1]nonan-2-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 174348852
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 4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methylindole-1-carboxylate;methyl 6-(dimethylamino)pyridine-2-carboxylate
CID 176939615
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(6S)-2,2-difluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonan-7-yl]methyl]-5-(dimethylamino)-7-methylindole-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(6S)-2,2-difluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonan-7-yl]methyl]-5-(dimethylamino)-7-methylindole-1-carboxylate (CID 178046978) is tert-butyl 4-[[(6S)-2,2-difluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonan-7-yl]methyl]-5-(dimethylamino)-7-methylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(6S)-2,2-difluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonan-7-yl]methyl]-5-(dimethylamino)-7-methylindole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(6S)-2,2-difluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonan-7-yl]methyl]-5-(dimethylamino)-7-methylindole-1-carboxylate is COC(=O)c1ccc([C@@H]2CC3(CCN2Cc2c(N(C)C)cc(C)c4c2ccn4C(=O)OC(C)(C)C)CC(F)(F)C3)cc1.
What is the InChIKey of tert-butyl 4-[[(6S)-2,2-difluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonan-7-yl]methyl]-5-(dimethylamino)-7-methylindole-1-carboxylate?
The InChIKey is HIFCTBWXGOBFRH-MHZLTWQESA-N. The full InChI is InChI=1S/C33H41F2N3O4/c1-21-16-26(36(5)6)25(24-12-14-38(28(21)24)30(40)42-31(2,3)4)18-37-15-13-32(19-33(34,35)20-32)17-27(37)22-8-10-23(11-9-22)29(39)41-7/h8-12,14,16,27H,13,15,17-20H2,1-7H3/t27-/m0/s1.
What are the key properties of tert-butyl 4-[[(6S)-2,2-difluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonan-7-yl]methyl]-5-(dimethylamino)-7-methylindole-1-carboxylate?
tert-butyl 4-[[(6S)-2,2-difluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonan-7-yl]methyl]-5-(dimethylamino)-7-methylindole-1-carboxylate has a molecular weight of 581.70 g/mol, XLogP of 7.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(6S)-2,2-difluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonan-7-yl]methyl]-5-(dimethylamino)-7-methylindole-1-carboxylate is sourced from PubChem (CID 178046978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).