(2R)-2-[4-[3-[(4-chloro-5-methoxy-1,7-dimethyl-6,7-dihydroindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid

C26H31ClN2O5 — CID 166762090

IUPAC(2R)-2-[4-[3-[(4-chloro-5-methoxy-1,7-dimethyl-6,7-dihydroindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid
SMILESCOC1=C(Cl)c2cc(C(=O)NC3(c4ccc([C@H](C(=O)O)C(C)C)cc4)COC3)n(C)c2C(C)C1
InChIInChI=1S/C26H31ClN2O5/c1-14(2)21(25(31)32)16-6-8-17(9-7-16)26(12-34-13-26)28-24(30)19-11-18-22(27)20(33-5)10-15(3)23(18)29(19)4/h6-9,11,14-15,21H,10,12-13H2,1-5H3,(H,28,30)(H,31,32)/t15?,21-/m1/s1
InChIKeyGAYCVCASDHJLEU-MZVUKIKXSA-N
MW487.00 g/mol
LogP4.57
Rot. Bonds7

About (2R)-2-[4-[3-[(4-chloro-5-methoxy-1,7-dimethyl-6,7-dihydroindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid

(2R)-2-[4-[3-[(4-chloro-5-methoxy-1,7-dimethyl-6,7-dihydroindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid (PubChem CID 166762090) has the molecular formula C26H31ClN2O5 and a molecular weight of 487.00 g/mol. Its IUPAC name is (2R)-2-[4-[3-[(4-chloro-5-methoxy-1,7-dimethyl-6,7-dihydroindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-[3-[(4-chloro-5-methoxy-1,7-dimethyl-6,7-dihydroindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid
PubChem CID166762090
Molecular FormulaC26H31ClN2O5
Molecular Weight487.00 g/mol
Exact Mass486.19
IUPAC Name(2R)-2-[4-[3-[(4-chloro-5-methoxy-1,7-dimethyl-6,7-dihydroindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid
SMILESCOC1=C(Cl)c2cc(C(=O)NC3(c4ccc([C@H](C(=O)O)C(C)C)cc4)COC3)n(C)c2C(C)C1
InChIInChI=1S/C26H31ClN2O5/c1-14(2)21(25(31)32)16-6-8-17(9-7-16)26(12-34-13-26)28-24(30)19-11-18-22(27)20(33-5)10-15(3)23(18)29(19)4/h6-9,11,14-15,21H,10,12-13H2,1-5H3,(H,28,30)(H,31,32)/t15?,21-/m1/s1
InChIKeyGAYCVCASDHJLEU-MZVUKIKXSA-N
XLogP4.57
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.00
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[3-[(4-chloro-5-methoxy-1,7-dimethyl-6,7-dihydroindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[4-[3-[(4-chloro-5-methoxy-1,7-dimethyl-6,7-dihydroindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid (CID 166762090) is (2R)-2-[4-[3-[(4-chloro-5-methoxy-1,7-dimethyl-6,7-dihydroindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[4-[3-[(4-chloro-5-methoxy-1,7-dimethyl-6,7-dihydroindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[4-[3-[(4-chloro-5-methoxy-1,7-dimethyl-6,7-dihydroindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid is COC1=C(Cl)c2cc(C(=O)NC3(c4ccc([C@H](C(=O)O)C(C)C)cc4)COC3)n(C)c2C(C)C1.
What is the InChIKey of (2R)-2-[4-[3-[(4-chloro-5-methoxy-1,7-dimethyl-6,7-dihydroindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid?
The InChIKey is GAYCVCASDHJLEU-MZVUKIKXSA-N. The full InChI is InChI=1S/C26H31ClN2O5/c1-14(2)21(25(31)32)16-6-8-17(9-7-16)26(12-34-13-26)28-24(30)19-11-18-22(27)20(33-5)10-15(3)23(18)29(19)4/h6-9,11,14-15,21H,10,12-13H2,1-5H3,(H,28,30)(H,31,32)/t15?,21-/m1/s1.
What are the key properties of (2R)-2-[4-[3-[(4-chloro-5-methoxy-1,7-dimethyl-6,7-dihydroindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid?
(2R)-2-[4-[3-[(4-chloro-5-methoxy-1,7-dimethyl-6,7-dihydroindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid has a molecular weight of 487.00 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[3-[(4-chloro-5-methoxy-1,7-dimethyl-6,7-dihydroindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-methylbutanoic acid is sourced from PubChem (CID 166762090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).