2-[4-[3-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid;oxolane;prop-2-enyl 2-[4-[3-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoate

C57H64Cl4N4O9 — CID 157197539

IUPAC2-[4-[3-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid;oxolane;prop-2-enyl 2-[4-[3-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoate
SMILESC1CCOC1.C=CCOC(=O)C(c1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)c(C)cc4n3C)COC2)cc1)C(C)C.Cc1cc2c(cc(C(=O)NC3(c4ccc(C(C(=O)O)C(C)C)cc4)COC3)n2C)c(Cl)c1Cl
InChIInChI=1S/C28H30Cl2N2O4.C25H26Cl2N2O4.C4H8O/c1-6-11-36-27(34)23(16(2)3)18-7-9-19(10-8-18)28(14-35-15-28)31-26(33)22-13-20-21(32(22)5)12-17(4)24(29)25(20)30;1-13(2)20(24(31)32)15-5-7-16(8-6-15)25(11-33-12-25)28-23(30)19-10-17-18(29(19)4)9-14(3)21(26)22(17)27;1-2-4-5-3-1/h6-10,12-13,16,23H,1,11,14-15H2,2-5H3,(H,31,33);5-10,13,20H,11-12H2,1-4H3,(H,28,30)(H,31,32);1-4H2
InChIKeyAQKPAQJFKROBBO-UHFFFAOYSA-N
MW1090.97 g/mol
LogP11.99
Rot. Bonds14

About 2-[4-[3-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid;oxolane;prop-2-enyl 2-[4-[3-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoate

2-[4-[3-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid;oxolane;prop-2-enyl 2-[4-[3-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoate (PubChem CID 157197539) has the molecular formula C57H64Cl4N4O9 and a molecular weight of 1090.97 g/mol. Its IUPAC name is 2-[4-[3-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid;oxolane;prop-2-enyl 2-[4-[3-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoate.

Molecular Properties

Compound Name2-[4-[3-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid;oxolane;prop-2-enyl 2-[4-[3-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoate
PubChem CID157197539
Molecular FormulaC57H64Cl4N4O9
Molecular Weight1090.97 g/mol
Exact Mass1088.34
IUPAC Name2-[4-[3-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid;oxolane;prop-2-enyl 2-[4-[3-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoate
SMILESC1CCOC1.C=CCOC(=O)C(c1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)c(C)cc4n3C)COC2)cc1)C(C)C.Cc1cc2c(cc(C(=O)NC3(c4ccc(C(C(=O)O)C(C)C)cc4)COC3)n2C)c(Cl)c1Cl
InChIInChI=1S/C28H30Cl2N2O4.C25H26Cl2N2O4.C4H8O/c1-6-11-36-27(34)23(16(2)3)18-7-9-19(10-8-18)28(14-35-15-28)31-26(33)22-13-20-21(32(22)5)12-17(4)24(29)25(20)30;1-13(2)20(24(31)32)15-5-7-16(8-6-15)25(11-33-12-25)28-23(30)19-10-17-18(29(19)4)9-14(3)21(26)22(17)27;1-2-4-5-3-1/h6-10,12-13,16,23H,1,11,14-15H2,2-5H3,(H,31,33);5-10,13,20H,11-12H2,1-4H3,(H,28,30)(H,31,32);1-4H2
InChIKeyAQKPAQJFKROBBO-UHFFFAOYSA-N
XLogP11.99
TPSA159.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001090.97
LogP ≤ 511.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[4-[3-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid;oxolane;prop-2-enyl 2-[4-[3-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoate 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-[(4,5-Dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid
CID 130407999
4-[3-[(4,5-Dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]benzoic acid
CID 130418263
2-[4-[3-[(4,5-Dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-2-pyridin-3-ylacetic acid
CID 155516285
2-[4-[3-[(4,5-Dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-2-fluorophenyl]acetic acid
CID 155523199
4-[3-[(4,5-Dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-2-fluorobenzoic acid
CID 155525342
3-[4-[3-[(4,5-Dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-pyridin-3-ylpropanoic acid
CID 155538643
(2S)-(4-{3-[(4,5-dichloro-1-methyl-1H-indole-2-carbonyl)amino]oxetan-3-yl}phenyl)(pyridin-3-yl)acetic acid
CID 138753631
4,5-dichloro-N-[3-[4-(hydroxymethyl)phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide
CID 155516063
2-[4-[3-[(4,5-Dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorophenyl]-2-methylpropanoic acid
CID 130417873
4-[3-[(4,5-Dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-3-fluorobenzoic acid
CID 130417883
2-[4-[3-[(4,5-Dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorophenyl]propanoic acid
CID 130417897
2-[4-[3-[(4,5-Dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-3-fluorophenyl]acetic acid
CID 130417928

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid;oxolane;prop-2-enyl 2-[4-[3-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoate?
The IUPAC name of 2-[4-[3-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid;oxolane;prop-2-enyl 2-[4-[3-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoate (CID 157197539) is 2-[4-[3-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid;oxolane;prop-2-enyl 2-[4-[3-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoate.
What is the SMILES notation for 2-[4-[3-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid;oxolane;prop-2-enyl 2-[4-[3-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoate?
The canonical SMILES for 2-[4-[3-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid;oxolane;prop-2-enyl 2-[4-[3-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoate is C1CCOC1.C=CCOC(=O)C(c1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)c(C)cc4n3C)COC2)cc1)C(C)C.Cc1cc2c(cc(C(=O)NC3(c4ccc(C(C(=O)O)C(C)C)cc4)COC3)n2C)c(Cl)c1Cl.
What is the InChIKey of 2-[4-[3-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid;oxolane;prop-2-enyl 2-[4-[3-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoate?
The InChIKey is AQKPAQJFKROBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N2O4.C25H26Cl2N2O4.C4H8O/c1-6-11-36-27(34)23(16(2)3)18-7-9-19(10-8-18)28(14-35-15-28)31-26(33)22-13-20-21(32(22)5)12-17(4)24(29)25(20)30;1-13(2)20(24(31)32)15-5-7-16(8-6-15)25(11-33-12-25)28-23(30)19-10-17-18(29(19)4)9-14(3)21(26)22(17)27;1-2-4-5-3-1/h6-10,12-13,16,23H,1,11,14-15H2,2-5H3,(H,31,33);5-10,13,20H,11-12H2,1-4H3,(H,28,30)(H,31,32);1-4H2.
What are the key properties of 2-[4-[3-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid;oxolane;prop-2-enyl 2-[4-[3-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoate?
2-[4-[3-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid;oxolane;prop-2-enyl 2-[4-[3-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoate has a molecular weight of 1090.97 g/mol, XLogP of 11.99, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid;oxolane;prop-2-enyl 2-[4-[3-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoate is sourced from PubChem (CID 157197539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).