(2S)-5-chloro-2-[(2,5-dimethylphenoxy)methyl]-1-ethyl-2,3-dihydroindole

C19H22ClNO — CID 141114131

IUPAC(2S)-5-chloro-2-[(2,5-dimethylphenoxy)methyl]-1-ethyl-2,3-dihydroindole
SMILESCCN1c2ccc(Cl)cc2C[C@H]1COc1cc(C)ccc1C
InChIInChI=1S/C19H22ClNO/c1-4-21-17(11-15-10-16(20)7-8-18(15)21)12-22-19-9-13(2)5-6-14(19)3/h5-10,17H,4,11-12H2,1-3H3/t17-/m0/s1
InChIKeyXFACHEMIKFHZPA-KRWDZBQOSA-N
MW315.84 g/mol
LogP4.79
Rot. Bonds4

About (2S)-5-chloro-2-[(2,5-dimethylphenoxy)methyl]-1-ethyl-2,3-dihydroindole

(2S)-5-chloro-2-[(2,5-dimethylphenoxy)methyl]-1-ethyl-2,3-dihydroindole (PubChem CID 141114131) has the molecular formula C19H22ClNO and a molecular weight of 315.84 g/mol. Its IUPAC name is (2S)-5-chloro-2-[(2,5-dimethylphenoxy)methyl]-1-ethyl-2,3-dihydroindole.

Molecular Properties

Compound Name(2S)-5-chloro-2-[(2,5-dimethylphenoxy)methyl]-1-ethyl-2,3-dihydroindole
PubChem CID141114131
Molecular FormulaC19H22ClNO
Molecular Weight315.84 g/mol
Exact Mass315.14
IUPAC Name(2S)-5-chloro-2-[(2,5-dimethylphenoxy)methyl]-1-ethyl-2,3-dihydroindole
SMILESCCN1c2ccc(Cl)cc2C[C@H]1COc1cc(C)ccc1C
InChIInChI=1S/C19H22ClNO/c1-4-21-17(11-15-10-16(20)7-8-18(15)21)12-22-19-9-13(2)5-6-14(19)3/h5-10,17H,4,11-12H2,1-3H3/t17-/m0/s1
InChIKeyXFACHEMIKFHZPA-KRWDZBQOSA-N
XLogP4.79
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.84
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-chloro-2-[(2,5-dimethylphenoxy)methyl]-1-ethyl-2,3-dihydroindole?
The IUPAC name of (2S)-5-chloro-2-[(2,5-dimethylphenoxy)methyl]-1-ethyl-2,3-dihydroindole (CID 141114131) is (2S)-5-chloro-2-[(2,5-dimethylphenoxy)methyl]-1-ethyl-2,3-dihydroindole.
What is the SMILES notation for (2S)-5-chloro-2-[(2,5-dimethylphenoxy)methyl]-1-ethyl-2,3-dihydroindole?
The canonical SMILES for (2S)-5-chloro-2-[(2,5-dimethylphenoxy)methyl]-1-ethyl-2,3-dihydroindole is CCN1c2ccc(Cl)cc2C[C@H]1COc1cc(C)ccc1C.
What is the InChIKey of (2S)-5-chloro-2-[(2,5-dimethylphenoxy)methyl]-1-ethyl-2,3-dihydroindole?
The InChIKey is XFACHEMIKFHZPA-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22ClNO/c1-4-21-17(11-15-10-16(20)7-8-18(15)21)12-22-19-9-13(2)5-6-14(19)3/h5-10,17H,4,11-12H2,1-3H3/t17-/m0/s1.
What are the key properties of (2S)-5-chloro-2-[(2,5-dimethylphenoxy)methyl]-1-ethyl-2,3-dihydroindole?
(2S)-5-chloro-2-[(2,5-dimethylphenoxy)methyl]-1-ethyl-2,3-dihydroindole has a molecular weight of 315.84 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-chloro-2-[(2,5-dimethylphenoxy)methyl]-1-ethyl-2,3-dihydroindole is sourced from PubChem (CID 141114131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).