ethyl 4-[4-[3-[(4-chloro-5-methoxy-1H-indole-2-carbonyl)amino]oxolan-3-yl]phenyl]oxane-4-carboxylate

C28H31ClN2O6 — CID 177063808

IUPACethyl 4-[4-[3-[(4-chloro-5-methoxy-1H-indole-2-carbonyl)amino]oxolan-3-yl]phenyl]oxane-4-carboxylate
SMILESCCOC(=O)C1(c2ccc(C3(NC(=O)c4cc5c(Cl)c(OC)ccc5[nH]4)CCOC3)cc2)CCOCC1
InChIInChI=1S/C28H31ClN2O6/c1-3-37-26(33)27(10-13-35-14-11-27)18-4-6-19(7-5-18)28(12-15-36-17-28)31-25(32)22-16-20-21(30-22)8-9-23(34-2)24(20)29/h4-9,16,30H,3,10-15,17H2,1-2H3,(H,31,32)
InChIKeyALUHOCIRTRIRRC-UHFFFAOYSA-N
MW527.02 g/mol
LogP4.49
Rot. Bonds7

About ethyl 4-[4-[3-[(4-chloro-5-methoxy-1H-indole-2-carbonyl)amino]oxolan-3-yl]phenyl]oxane-4-carboxylate

ethyl 4-[4-[3-[(4-chloro-5-methoxy-1H-indole-2-carbonyl)amino]oxolan-3-yl]phenyl]oxane-4-carboxylate (PubChem CID 177063808) has the molecular formula C28H31ClN2O6 and a molecular weight of 527.02 g/mol. Its IUPAC name is ethyl 4-[4-[3-[(4-chloro-5-methoxy-1H-indole-2-carbonyl)amino]oxolan-3-yl]phenyl]oxane-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[3-[(4-chloro-5-methoxy-1H-indole-2-carbonyl)amino]oxolan-3-yl]phenyl]oxane-4-carboxylate
PubChem CID177063808
Molecular FormulaC28H31ClN2O6
Molecular Weight527.02 g/mol
Exact Mass526.19
IUPAC Nameethyl 4-[4-[3-[(4-chloro-5-methoxy-1H-indole-2-carbonyl)amino]oxolan-3-yl]phenyl]oxane-4-carboxylate
SMILESCCOC(=O)C1(c2ccc(C3(NC(=O)c4cc5c(Cl)c(OC)ccc5[nH]4)CCOC3)cc2)CCOCC1
InChIInChI=1S/C28H31ClN2O6/c1-3-37-26(33)27(10-13-35-14-11-27)18-4-6-19(7-5-18)28(12-15-36-17-28)31-25(32)22-16-20-21(30-22)8-9-23(34-2)24(20)29/h4-9,16,30H,3,10-15,17H2,1-2H3,(H,31,32)
InChIKeyALUHOCIRTRIRRC-UHFFFAOYSA-N
XLogP4.49
TPSA98.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.02
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[4-[3-[(4-chloro-5-methoxy-1H-indole-2-carbonyl)amino]oxolan-3-yl]phenyl]oxane-4-carboxylate with MolForge

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Related Compounds

1-(4-chloro-5-methoxy-1H-indol-2-yl)ethanone
CID 131380189
ethyl 4-(4-dimethoxyboranylphenyl)oxane-4-carboxylate
CID 123430016
4-[3-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]oxolan-3-yl]benzoic acid
CID 130407709
ethyl 4-[4-(3-cyanooxolan-3-yl)phenyl]oxane-4-carboxylate
CID 177063779
ethyl 4-(4-isocyanophenyl)oxane-4-carboxylate
CID 58538802
ethyl 4-[3-[(4,5-dichloro-6-hydroxy-1-methylindole-2-carbonyl)amino]oxolan-3-yl]benzoate
CID 130418335
ethyl 4-[3-[(5-hydroxy-1-methyl-4H-pyrrolo[3,2-b]pyrrole-2-carbonyl)amino]oxolan-3-yl]benzoate
CID 145367431
methyl 2-cyclopropyl-4-[3-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]oxolan-3-yl]benzoate
CID 130407779
ethyl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 14774392
ethyl 4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]oxane-4-carboxylate
CID 58538522
ethyl 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]-4-methoxybutanoate
CID 177063809
ethyl 1-(3,4-dichlorophenyl)cyclopropane-1-carboxylate
CID 105426581

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[3-[(4-chloro-5-methoxy-1H-indole-2-carbonyl)amino]oxolan-3-yl]phenyl]oxane-4-carboxylate?
The IUPAC name of ethyl 4-[4-[3-[(4-chloro-5-methoxy-1H-indole-2-carbonyl)amino]oxolan-3-yl]phenyl]oxane-4-carboxylate (CID 177063808) is ethyl 4-[4-[3-[(4-chloro-5-methoxy-1H-indole-2-carbonyl)amino]oxolan-3-yl]phenyl]oxane-4-carboxylate.
What is the SMILES notation for ethyl 4-[4-[3-[(4-chloro-5-methoxy-1H-indole-2-carbonyl)amino]oxolan-3-yl]phenyl]oxane-4-carboxylate?
The canonical SMILES for ethyl 4-[4-[3-[(4-chloro-5-methoxy-1H-indole-2-carbonyl)amino]oxolan-3-yl]phenyl]oxane-4-carboxylate is CCOC(=O)C1(c2ccc(C3(NC(=O)c4cc5c(Cl)c(OC)ccc5[nH]4)CCOC3)cc2)CCOCC1.
What is the InChIKey of ethyl 4-[4-[3-[(4-chloro-5-methoxy-1H-indole-2-carbonyl)amino]oxolan-3-yl]phenyl]oxane-4-carboxylate?
The InChIKey is ALUHOCIRTRIRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O6/c1-3-37-26(33)27(10-13-35-14-11-27)18-4-6-19(7-5-18)28(12-15-36-17-28)31-25(32)22-16-20-21(30-22)8-9-23(34-2)24(20)29/h4-9,16,30H,3,10-15,17H2,1-2H3,(H,31,32).
What are the key properties of ethyl 4-[4-[3-[(4-chloro-5-methoxy-1H-indole-2-carbonyl)amino]oxolan-3-yl]phenyl]oxane-4-carboxylate?
ethyl 4-[4-[3-[(4-chloro-5-methoxy-1H-indole-2-carbonyl)amino]oxolan-3-yl]phenyl]oxane-4-carboxylate has a molecular weight of 527.02 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[3-[(4-chloro-5-methoxy-1H-indole-2-carbonyl)amino]oxolan-3-yl]phenyl]oxane-4-carboxylate is sourced from PubChem (CID 177063808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).