ethyl 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]-4-methoxybutanoate

C27H30Cl2N2O5 — CID 177063809

IUPACethyl 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]-4-methoxybutanoate
SMILESCCOC(=O)C(CCOC)c1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)ccc4n3C)CCOC2)cc1
InChIInChI=1S/C27H30Cl2N2O5/c1-4-36-26(33)19(11-13-34-3)17-5-7-18(8-6-17)27(12-14-35-16-27)30-25(32)23-15-20-22(31(23)2)10-9-21(28)24(20)29/h5-10,15,19H,4,11-14,16H2,1-3H3,(H,30,32)
InChIKeyCSSQEJVECYSCPZ-UHFFFAOYSA-N
MW533.45 g/mol
LogP5.21
Rot. Bonds9

About ethyl 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]-4-methoxybutanoate

ethyl 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]-4-methoxybutanoate (PubChem CID 177063809) has the molecular formula C27H30Cl2N2O5 and a molecular weight of 533.45 g/mol. Its IUPAC name is ethyl 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]-4-methoxybutanoate.

Molecular Properties

Compound Nameethyl 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]-4-methoxybutanoate
PubChem CID177063809
Molecular FormulaC27H30Cl2N2O5
Molecular Weight533.45 g/mol
Exact Mass532.15
IUPAC Nameethyl 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]-4-methoxybutanoate
SMILESCCOC(=O)C(CCOC)c1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)ccc4n3C)CCOC2)cc1
InChIInChI=1S/C27H30Cl2N2O5/c1-4-36-26(33)19(11-13-34-3)17-5-7-18(8-6-17)27(12-14-35-16-27)30-25(32)23-15-20-22(31(23)2)10-9-21(28)24(20)29/h5-10,15,19H,4,11-14,16H2,1-3H3,(H,30,32)
InChIKeyCSSQEJVECYSCPZ-UHFFFAOYSA-N
XLogP5.21
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.45
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]-4-methoxybutanoate with MolForge

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Related Compounds

2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]pentanoic acid
CID 130418225
2-[4-[3-[(4-chloro-5-iodo-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]pentanoic acid
CID 166762122
2-cyclopropyl-2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid
CID 130418235
4,5-dichloro-N-[3-[4-(1-cyclopropyl-2-oxoethyl)phenyl]oxolan-3-yl]-1-methylindole-2-carboxamide
CID 130407884
4,5-dichloro-1-methyl-N-[3-[4-[1-(2H-tetrazol-5-yl)ethyl]phenyl]oxolan-3-yl]indole-2-carboxamide
CID 130418194
ethyl 4-[3-[(4,5-dichloro-6-hydroxy-1-methylindole-2-carbonyl)amino]oxolan-3-yl]benzoate
CID 130418335
4,5-dichloro-1-methyl-N-[3-[4-(2H-tetrazol-5-ylmethyl)phenyl]oxolan-3-yl]indole-2-carboxamide
CID 130418037
2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]propanoic acid
CID 130418134
2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]butanoic acid
CID 130417859
4,5-dichloro-N-(3-ethyloxolan-3-yl)-1-methylindole-2-carboxamide
CID 145367489
2-cyclopropyl-4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]benzoic acid
CID 130417915
2-[4-[3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]butanoic acid;prop-2-enyl 2-[4-[3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]butanoate
CID 159180969

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]-4-methoxybutanoate?
The IUPAC name of ethyl 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]-4-methoxybutanoate (CID 177063809) is ethyl 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]-4-methoxybutanoate.
What is the SMILES notation for ethyl 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]-4-methoxybutanoate?
The canonical SMILES for ethyl 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]-4-methoxybutanoate is CCOC(=O)C(CCOC)c1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)ccc4n3C)CCOC2)cc1.
What is the InChIKey of ethyl 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]-4-methoxybutanoate?
The InChIKey is CSSQEJVECYSCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N2O5/c1-4-36-26(33)19(11-13-34-3)17-5-7-18(8-6-17)27(12-14-35-16-27)30-25(32)23-15-20-22(31(23)2)10-9-21(28)24(20)29/h5-10,15,19H,4,11-14,16H2,1-3H3,(H,30,32).
What are the key properties of ethyl 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]-4-methoxybutanoate?
ethyl 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]-4-methoxybutanoate has a molecular weight of 533.45 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]-4-methoxybutanoate is sourced from PubChem (CID 177063809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).