oxetan-3-ylmethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate

C25H27ClN2O6S — CID 142427661

IUPACoxetan-3-ylmethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate
SMILESCc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)OCC4COC4)cc3)n(C)c2c1
InChIInChI=1S/C25H27ClN2O6S/c1-15-8-21(26)20-10-23(28(3)22(20)9-15)25(30)27-16(2)18-4-6-19(7-5-18)35(31,32)14-24(29)34-13-17-11-33-12-17/h4-10,16-17H,11-14H2,1-3H3,(H,27,30)/t16-/m1/s1
InChIKeyPXBBZULQZPUARL-MRXNPFEDSA-N
MW519.02 g/mol
LogP3.59
Rot. Bonds8

About oxetan-3-ylmethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate

oxetan-3-ylmethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate (PubChem CID 142427661) has the molecular formula C25H27ClN2O6S and a molecular weight of 519.02 g/mol. Its IUPAC name is oxetan-3-ylmethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate.

Molecular Properties

Compound Nameoxetan-3-ylmethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate
PubChem CID142427661
Molecular FormulaC25H27ClN2O6S
Molecular Weight519.02 g/mol
Exact Mass518.13
IUPAC Nameoxetan-3-ylmethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate
SMILESCc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)OCC4COC4)cc3)n(C)c2c1
InChIInChI=1S/C25H27ClN2O6S/c1-15-8-21(26)20-10-23(28(3)22(20)9-15)25(30)27-16(2)18-4-6-19(7-5-18)35(31,32)14-24(29)34-13-17-11-33-12-17/h4-10,16-17H,11-14H2,1-3H3,(H,27,30)/t16-/m1/s1
InChIKeyPXBBZULQZPUARL-MRXNPFEDSA-N
XLogP3.59
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.02
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze oxetan-3-ylmethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate with MolForge

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Related Compounds

2-[4-[(1~{S})-1-[[4,5-bis(chloranyl)-1,6-dimethyl-indol-2-yl]carbonylamino]-2-oxidanyl-ethyl]phenyl]sulfonylethanoic acid
CID 138756831
ethyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfonylacetate
CID 138911337
2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid
CID 142427688
2-[4-[(1R)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid
CID 142427749
US11304929, Example 03-002
CID 155547066
US11304929, Example 01-013
CID 155553363
US11304929, Example 05-017
CID 142427653
2-[(2-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 166631669
US11304929, Example 01-011
CID 142427646
US11304929, Example 01-035
CID 142427647
US11304929, Example 05-009
CID 142427663
US11304929, Example 07-016
CID 142427665

Frequently Asked Questions

What is the IUPAC name of oxetan-3-ylmethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate?
The IUPAC name of oxetan-3-ylmethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate (CID 142427661) is oxetan-3-ylmethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate.
What is the SMILES notation for oxetan-3-ylmethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate?
The canonical SMILES for oxetan-3-ylmethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate is Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)OCC4COC4)cc3)n(C)c2c1.
What is the InChIKey of oxetan-3-ylmethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate?
The InChIKey is PXBBZULQZPUARL-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H27ClN2O6S/c1-15-8-21(26)20-10-23(28(3)22(20)9-15)25(30)27-16(2)18-4-6-19(7-5-18)35(31,32)14-24(29)34-13-17-11-33-12-17/h4-10,16-17H,11-14H2,1-3H3,(H,27,30)/t16-/m1/s1.
What are the key properties of oxetan-3-ylmethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate?
oxetan-3-ylmethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate has a molecular weight of 519.02 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxetan-3-ylmethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate is sourced from PubChem (CID 142427661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).