methyl 2-[2-methyl-5-(2-phenylethoxy)-2,3-dihydro-1H-indol-3-yl]acetate

C20H23NO3 — CID 141320077

IUPACmethyl 2-[2-methyl-5-(2-phenylethoxy)-2,3-dihydro-1H-indol-3-yl]acetate
SMILESCOC(=O)CC1c2cc(OCCc3ccccc3)ccc2NC1C
InChIInChI=1S/C20H23NO3/c1-14-17(13-20(22)23-2)18-12-16(8-9-19(18)21-14)24-11-10-15-6-4-3-5-7-15/h3-9,12,14,17,21H,10-11,13H2,1-2H3
InChIKeyWLRBDJNSUXLQKQ-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.77
Rot. Bonds6

About methyl 2-[2-methyl-5-(2-phenylethoxy)-2,3-dihydro-1H-indol-3-yl]acetate

methyl 2-[2-methyl-5-(2-phenylethoxy)-2,3-dihydro-1H-indol-3-yl]acetate (PubChem CID 141320077) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is methyl 2-[2-methyl-5-(2-phenylethoxy)-2,3-dihydro-1H-indol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-methyl-5-(2-phenylethoxy)-2,3-dihydro-1H-indol-3-yl]acetate
PubChem CID141320077
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Namemethyl 2-[2-methyl-5-(2-phenylethoxy)-2,3-dihydro-1H-indol-3-yl]acetate
SMILESCOC(=O)CC1c2cc(OCCc3ccccc3)ccc2NC1C
InChIInChI=1S/C20H23NO3/c1-14-17(13-20(22)23-2)18-12-16(8-9-19(18)21-14)24-11-10-15-6-4-3-5-7-15/h3-9,12,14,17,21H,10-11,13H2,1-2H3
InChIKeyWLRBDJNSUXLQKQ-UHFFFAOYSA-N
XLogP3.77
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)acetate
CID 21449392
methyl 3-oxo-3-[3-(2-phenylethoxy)anilino]propanoate
CID 28638067
methyl 2-[[3-[2-(4-phenylphenyl)ethoxy]phenyl]methylsulfanyl]acetate
CID 23552042
1-methoxy-4-(2-phenylethoxy)benzene
CID 101213669
methyl (2R)-5-phenylmethoxy-2,3-dihydro-1H-indole-2-carboxylate
CID 57219346
methyl 3-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylethoxy)anilino]propanoate
CID 142651252
N'-[2-(4-methoxyphenoxy)acetyl]-3-(2-phenylethoxy)benzohydrazide
CID 17134452
N-[3-(2-methoxyethoxy)phenyl]-4-(2-phenylethoxy)benzamide
CID 17169886
N-[4-(2-phenylethoxy)phenyl]cyclopropanecarboxamide
CID 15943236
methyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate
CID 17067112
2-[2-[2-(3,4-dimethoxyphenyl)acetyl]-5-phenylmethoxy-2,3-dihydro-1H-indol-3-yl]acetic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 158548790
N'-[2-(4-methoxyphenoxy)acetyl]-4-(2-phenylethoxy)benzohydrazide
CID 4956591

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-methyl-5-(2-phenylethoxy)-2,3-dihydro-1H-indol-3-yl]acetate?
The IUPAC name of methyl 2-[2-methyl-5-(2-phenylethoxy)-2,3-dihydro-1H-indol-3-yl]acetate (CID 141320077) is methyl 2-[2-methyl-5-(2-phenylethoxy)-2,3-dihydro-1H-indol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-methyl-5-(2-phenylethoxy)-2,3-dihydro-1H-indol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-methyl-5-(2-phenylethoxy)-2,3-dihydro-1H-indol-3-yl]acetate is COC(=O)CC1c2cc(OCCc3ccccc3)ccc2NC1C.
What is the InChIKey of methyl 2-[2-methyl-5-(2-phenylethoxy)-2,3-dihydro-1H-indol-3-yl]acetate?
The InChIKey is WLRBDJNSUXLQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-14-17(13-20(22)23-2)18-12-16(8-9-19(18)21-14)24-11-10-15-6-4-3-5-7-15/h3-9,12,14,17,21H,10-11,13H2,1-2H3.
What are the key properties of methyl 2-[2-methyl-5-(2-phenylethoxy)-2,3-dihydro-1H-indol-3-yl]acetate?
methyl 2-[2-methyl-5-(2-phenylethoxy)-2,3-dihydro-1H-indol-3-yl]acetate has a molecular weight of 325.41 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-methyl-5-(2-phenylethoxy)-2,3-dihydro-1H-indol-3-yl]acetate is sourced from PubChem (CID 141320077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).