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

C51H54Cl2N4O8 — CID 159180969

IUPAC2-[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
SMILESC=CCOC(=O)C(CC)c1ccc(C2(NC(=O)c3cc4c(Cl)c(C)ccc4n3C)COC2)cc1.CCC(C(=O)O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(C)ccc4n3C)COC2)cc1
InChIInChI=1S/C27H29ClN2O4.C24H25ClN2O4/c1-5-13-34-26(32)20(6-2)18-8-10-19(11-9-18)27(15-33-16-27)29-25(31)23-14-21-22(30(23)4)12-7-17(3)24(21)28;1-4-17(23(29)30)15-6-8-16(9-7-15)24(12-31-13-24)26-22(28)20-11-18-19(27(20)3)10-5-14(2)21(18)25/h5,7-12,14,20H,1,6,13,15-16H2,2-4H3,(H,29,31);5-11,17H,4,12-13H2,1-3H3,(H,26,28)(H,29,30)
InChIKeyKMWQHDJZDHJBEJ-UHFFFAOYSA-N
MW921.92 g/mol
LogP9.39
Rot. Bonds14

About 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

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 (PubChem CID 159180969) has the molecular formula C51H54Cl2N4O8 and a molecular weight of 921.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID159180969
Molecular FormulaC51H54Cl2N4O8
Molecular Weight921.92 g/mol
Exact Mass920.33
IUPAC Name2-[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
SMILESC=CCOC(=O)C(CC)c1ccc(C2(NC(=O)c3cc4c(Cl)c(C)ccc4n3C)COC2)cc1.CCC(C(=O)O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(C)ccc4n3C)COC2)cc1
InChIInChI=1S/C27H29ClN2O4.C24H25ClN2O4/c1-5-13-34-26(32)20(6-2)18-8-10-19(11-9-18)27(15-33-16-27)29-25(31)23-14-21-22(30(23)4)12-7-17(3)24(21)28;1-4-17(23(29)30)15-6-8-16(9-7-15)24(12-31-13-24)26-22(28)20-11-18-19(27(20)3)10-5-14(2)21(18)25/h5,7-12,14,20H,1,6,13,15-16H2,2-4H3,(H,29,31);5-11,17H,4,12-13H2,1-3H3,(H,26,28)(H,29,30)
InChIKeyKMWQHDJZDHJBEJ-UHFFFAOYSA-N
XLogP9.39
TPSA150.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.92
LogP ≤ 59.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]butanoic acid
CID 130417859
2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-5-hydroxypentanoic acid
CID 130417857
2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]propanoic acid
CID 130418134
2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]pentanoic acid
CID 130418225
2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-4-methylpentanoic acid
CID 130417854
N-[3-[4-(acetylsulfamoyl)phenyl]oxetan-3-yl]-4-chloro-1,5-dimethylindole-2-carboxamide
CID 161190148
2-[4-[3-[(4-chloro-5-iodo-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]pentanoic acid
CID 166762122
ethyl 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]-4-methoxybutanoate
CID 177063809
2-cyclobutyl-2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid
CID 130418464
2-cyclobutyl-2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid
CID 130418278
2-cyclopropyl-2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid
CID 130418235
5-chloro-N-[3-[4-(1-cyclopropyl-3-oxopropan-2-yl)phenyl]oxetan-3-yl]-4-hydroxy-1-methylindole-2-carboxamide
CID 145367469

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOC(=O)C(CC)c1ccc(C2(NC(=O)c3cc4c(Cl)c(C)ccc4n3C)COC2)cc1.CCC(C(=O)O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(C)ccc4n3C)COC2)cc1.
What is the InChIKey of 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?
The InChIKey is KMWQHDJZDHJBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O4.C24H25ClN2O4/c1-5-13-34-26(32)20(6-2)18-8-10-19(11-9-18)27(15-33-16-27)29-25(31)23-14-21-22(30(23)4)12-7-17(3)24(21)28;1-4-17(23(29)30)15-6-8-16(9-7-15)24(12-31-13-24)26-22(28)20-11-18-19(27(20)3)10-5-14(2)21(18)25/h5,7-12,14,20H,1,6,13,15-16H2,2-4H3,(H,29,31);5-11,17H,4,12-13H2,1-3H3,(H,26,28)(H,29,30).
What are the key properties of 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?
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 has a molecular weight of 921.92 g/mol, XLogP of 9.39, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159180969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).