ethyl 1-[(1S)-5-[2-chloro-3-[2-chloro-3-[(1S)-1-(3-ethoxycarbonylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate

C42H42Cl2N2O4 — CID 166561802

IUPACethyl 1-[(1S)-5-[2-chloro-3-[2-chloro-3-[(1S)-1-(3-ethoxycarbonylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate
SMILESCCOC(=O)C1CN([C@H]2CCc3cc(-c4cccc(-c5cccc(-c6ccc7c(c6)CC[C@@H]7N6CC(C(=O)OCC)C6)c5Cl)c4Cl)ccc32)C1
InChIInChI=1S/C42H42Cl2N2O4/c1-3-49-41(47)29-21-45(22-29)37-17-13-25-19-27(11-15-31(25)37)33-7-5-9-35(39(33)43)36-10-6-8-34(40(36)44)28-12-16-32-26(20-28)14-18-38(32)46-23-30(24-46)42(48)50-4-2/h5-12,15-16,19-20,29-30,37-38H,3-4,13-14,17-18,21-24H2,1-2H3/t37-,38-/m0/s1
InChIKeyYSLYIGODOXHDRS-UWXQCODUSA-N
MW709.71 g/mol
LogP8.96
Rot. Bonds9

About ethyl 1-[(1S)-5-[2-chloro-3-[2-chloro-3-[(1S)-1-(3-ethoxycarbonylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate

ethyl 1-[(1S)-5-[2-chloro-3-[2-chloro-3-[(1S)-1-(3-ethoxycarbonylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate (PubChem CID 166561802) has the molecular formula C42H42Cl2N2O4 and a molecular weight of 709.71 g/mol. Its IUPAC name is ethyl 1-[(1S)-5-[2-chloro-3-[2-chloro-3-[(1S)-1-(3-ethoxycarbonylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(1S)-5-[2-chloro-3-[2-chloro-3-[(1S)-1-(3-ethoxycarbonylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate
PubChem CID166561802
Molecular FormulaC42H42Cl2N2O4
Molecular Weight709.71 g/mol
Exact Mass708.25
IUPAC Nameethyl 1-[(1S)-5-[2-chloro-3-[2-chloro-3-[(1S)-1-(3-ethoxycarbonylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate
SMILESCCOC(=O)C1CN([C@H]2CCc3cc(-c4cccc(-c5cccc(-c6ccc7c(c6)CC[C@@H]7N6CC(C(=O)OCC)C6)c5Cl)c4Cl)ccc32)C1
InChIInChI=1S/C42H42Cl2N2O4/c1-3-49-41(47)29-21-45(22-29)37-17-13-25-19-27(11-15-31(25)37)33-7-5-9-35(39(33)43)36-10-6-8-34(40(36)44)28-12-16-32-26(20-28)14-18-38(32)46-23-30(24-46)42(48)50-4-2/h5-12,15-16,19-20,29-30,37-38H,3-4,13-14,17-18,21-24H2,1-2H3/t37-,38-/m0/s1
InChIKeyYSLYIGODOXHDRS-UWXQCODUSA-N
XLogP8.96
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.71
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[(1S)-5-[2-chloro-3-[2-chloro-3-[(1S)-1-(3-ethoxycarbonylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[5-[3-[3-[1-(3-acetylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate
CID 170203553
ethyl 1-(3-chloro-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)azetidine-3-carboxylate
CID 167286673
1-[(1R)-5-[3-[3-[(1R)-1-(3-acetylazetidin-1-yl)-7-methoxy-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]-7-methoxy-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid
CID 170203554
ethyl 1-[3-[2-chloro-3-[2-chloro-3-[5-[[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate
CID 170227255
methyl (3R)-1-[5-(3-chloro-4-cyclopropylphenyl)-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylate
CID 164560724
methyl 1-[5-(3-chloro-4-cyclopropylphenyl)-2,3-dihydro-1H-inden-1-yl]piperidine-3-carboxylate
CID 164560717
ethyl 1-[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate
CID 169061039
ethyl 1-[(7R)-3-(3-bromo-2-chlorophenyl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylate
CID 177227206
ethyl 4-(2,3-dichlorophenyl)-2-fluorobenzoate
CID 134617655
tert-butyl 1-[5-[(4-methylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate;ethane
CID 168922235
2-[7-[3-[3-[2-(carboxymethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 166561671
ethyl 1-[(1S)-5-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-7-methoxy-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate
CID 167374570

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1S)-5-[2-chloro-3-[2-chloro-3-[(1S)-1-(3-ethoxycarbonylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate?
The IUPAC name of ethyl 1-[(1S)-5-[2-chloro-3-[2-chloro-3-[(1S)-1-(3-ethoxycarbonylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate (CID 166561802) is ethyl 1-[(1S)-5-[2-chloro-3-[2-chloro-3-[(1S)-1-(3-ethoxycarbonylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(1S)-5-[2-chloro-3-[2-chloro-3-[(1S)-1-(3-ethoxycarbonylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(1S)-5-[2-chloro-3-[2-chloro-3-[(1S)-1-(3-ethoxycarbonylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate is CCOC(=O)C1CN([C@H]2CCc3cc(-c4cccc(-c5cccc(-c6ccc7c(c6)CC[C@@H]7N6CC(C(=O)OCC)C6)c5Cl)c4Cl)ccc32)C1.
What is the InChIKey of ethyl 1-[(1S)-5-[2-chloro-3-[2-chloro-3-[(1S)-1-(3-ethoxycarbonylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate?
The InChIKey is YSLYIGODOXHDRS-UWXQCODUSA-N. The full InChI is InChI=1S/C42H42Cl2N2O4/c1-3-49-41(47)29-21-45(22-29)37-17-13-25-19-27(11-15-31(25)37)33-7-5-9-35(39(33)43)36-10-6-8-34(40(36)44)28-12-16-32-26(20-28)14-18-38(32)46-23-30(24-46)42(48)50-4-2/h5-12,15-16,19-20,29-30,37-38H,3-4,13-14,17-18,21-24H2,1-2H3/t37-,38-/m0/s1.
What are the key properties of ethyl 1-[(1S)-5-[2-chloro-3-[2-chloro-3-[(1S)-1-(3-ethoxycarbonylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate?
ethyl 1-[(1S)-5-[2-chloro-3-[2-chloro-3-[(1S)-1-(3-ethoxycarbonylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate has a molecular weight of 709.71 g/mol, XLogP of 8.96, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(1S)-5-[2-chloro-3-[2-chloro-3-[(1S)-1-(3-ethoxycarbonylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate is sourced from PubChem (CID 166561802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).