methyl 4-[2,2-difluoro-7-[2-methoxy-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-7-azaspiro[3.5]nonan-6-yl]benzoate

C29H34F2N2O4 — CID 170273302

IUPACmethyl 4-[2,2-difluoro-7-[2-methoxy-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-7-azaspiro[3.5]nonan-6-yl]benzoate
SMILESCOCC(c1c(OC)cc(C)c2[nH]ccc12)N1CCC2(CC1c1ccc(C(=O)OC)cc1)CC(F)(F)C2
InChIInChI=1S/C29H34F2N2O4/c1-18-13-24(36-3)25(21-9-11-32-26(18)21)23(15-35-2)33-12-10-28(16-29(30,31)17-28)14-22(33)19-5-7-20(8-6-19)27(34)37-4/h5-9,11,13,22-23,32H,10,12,14-17H2,1-4H3
InChIKeyBYTMIWRSPCKUIZ-UHFFFAOYSA-N
MW512.60 g/mol
LogP6.21
Rot. Bonds7

About methyl 4-[2,2-difluoro-7-[2-methoxy-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-7-azaspiro[3.5]nonan-6-yl]benzoate

methyl 4-[2,2-difluoro-7-[2-methoxy-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-7-azaspiro[3.5]nonan-6-yl]benzoate (PubChem CID 170273302) has the molecular formula C29H34F2N2O4 and a molecular weight of 512.60 g/mol. Its IUPAC name is methyl 4-[2,2-difluoro-7-[2-methoxy-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-7-azaspiro[3.5]nonan-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2,2-difluoro-7-[2-methoxy-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-7-azaspiro[3.5]nonan-6-yl]benzoate
PubChem CID170273302
Molecular FormulaC29H34F2N2O4
Molecular Weight512.60 g/mol
Exact Mass512.25
IUPAC Namemethyl 4-[2,2-difluoro-7-[2-methoxy-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-7-azaspiro[3.5]nonan-6-yl]benzoate
SMILESCOCC(c1c(OC)cc(C)c2[nH]ccc12)N1CCC2(CC1c1ccc(C(=O)OC)cc1)CC(F)(F)C2
InChIInChI=1S/C29H34F2N2O4/c1-18-13-24(36-3)25(21-9-11-32-26(18)21)23(15-35-2)33-12-10-28(16-29(30,31)17-28)14-22(33)19-5-7-20(8-6-19)27(34)37-4/h5-9,11,13,22-23,32H,10,12,14-17H2,1-4H3
InChIKeyBYTMIWRSPCKUIZ-UHFFFAOYSA-N
XLogP6.21
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.60
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2,2-difluoro-7-[2-methoxy-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-7-azaspiro[3.5]nonan-6-yl]benzoate with MolForge

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Related Compounds

N,N'-diamino-4-[2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzenecarboximidamide
CID 168994231
4-[(6R)-2-fluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-methyl-7-azaspiro[3.5]nonan-6-yl]benzoic acid
CID 168994269
4-[[(6R)-6-[4-(difluoromethyl)phenyl]-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methyl-1H-indole
CID 168994197
4-[(6S)-7-[[5-(2-cyclopropyloxyethoxy)-7-methyl-1H-indol-4-yl]methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]benzoic acid
CID 178046982
5-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]pyridine-2-carboxylic acid
CID 168994201
CID 176939627
CID 176939627
4-[2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]-3-(2-methylsulfonylethylamino)benzoic acid
CID 176940008
4-[(6S)-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-oxo-7-azaspiro[3.5]nonan-6-yl]benzoic acid
CID 166158725
4-[4-fluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzoic acid
CID 166158504
3-[4-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 170273368
4-[4-ethyl-4-fluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158270
[4-[7-[(5,7-dimethyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]phenyl] formate
CID 177101456

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,2-difluoro-7-[2-methoxy-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-7-azaspiro[3.5]nonan-6-yl]benzoate?
The IUPAC name of methyl 4-[2,2-difluoro-7-[2-methoxy-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-7-azaspiro[3.5]nonan-6-yl]benzoate (CID 170273302) is methyl 4-[2,2-difluoro-7-[2-methoxy-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-7-azaspiro[3.5]nonan-6-yl]benzoate.
What is the SMILES notation for methyl 4-[2,2-difluoro-7-[2-methoxy-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-7-azaspiro[3.5]nonan-6-yl]benzoate?
The canonical SMILES for methyl 4-[2,2-difluoro-7-[2-methoxy-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-7-azaspiro[3.5]nonan-6-yl]benzoate is COCC(c1c(OC)cc(C)c2[nH]ccc12)N1CCC2(CC1c1ccc(C(=O)OC)cc1)CC(F)(F)C2.
What is the InChIKey of methyl 4-[2,2-difluoro-7-[2-methoxy-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-7-azaspiro[3.5]nonan-6-yl]benzoate?
The InChIKey is BYTMIWRSPCKUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N2O4/c1-18-13-24(36-3)25(21-9-11-32-26(18)21)23(15-35-2)33-12-10-28(16-29(30,31)17-28)14-22(33)19-5-7-20(8-6-19)27(34)37-4/h5-9,11,13,22-23,32H,10,12,14-17H2,1-4H3.
What are the key properties of methyl 4-[2,2-difluoro-7-[2-methoxy-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-7-azaspiro[3.5]nonan-6-yl]benzoate?
methyl 4-[2,2-difluoro-7-[2-methoxy-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-7-azaspiro[3.5]nonan-6-yl]benzoate has a molecular weight of 512.60 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,2-difluoro-7-[2-methoxy-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-7-azaspiro[3.5]nonan-6-yl]benzoate is sourced from PubChem (CID 170273302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).