methyl (2R)-5-phenylmethoxy-2,3-dihydro-1H-indole-2-carboxylate

C17H17NO3 — CID 57219346

IUPACmethyl (2R)-5-phenylmethoxy-2,3-dihydro-1H-indole-2-carboxylate
SMILESCOC(=O)[C@H]1Cc2cc(OCc3ccccc3)ccc2N1
InChIInChI=1S/C17H17NO3/c1-20-17(19)16-10-13-9-14(7-8-15(13)18-16)21-11-12-5-3-2-4-6-12/h2-9,16,18H,10-11H2,1H3/t16-/m1/s1
InChIKeyIBVVZJHCFFCNLR-MRXNPFEDSA-N
MW283.33 g/mol
LogP2.78
Rot. Bonds4

About methyl (2R)-5-phenylmethoxy-2,3-dihydro-1H-indole-2-carboxylate

methyl (2R)-5-phenylmethoxy-2,3-dihydro-1H-indole-2-carboxylate (PubChem CID 57219346) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is methyl (2R)-5-phenylmethoxy-2,3-dihydro-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-5-phenylmethoxy-2,3-dihydro-1H-indole-2-carboxylate
PubChem CID57219346
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Namemethyl (2R)-5-phenylmethoxy-2,3-dihydro-1H-indole-2-carboxylate
SMILESCOC(=O)[C@H]1Cc2cc(OCc3ccccc3)ccc2N1
InChIInChI=1S/C17H17NO3/c1-20-17(19)16-10-13-9-14(7-8-15(13)18-16)21-11-12-5-3-2-4-6-12/h2-9,16,18H,10-11H2,1H3/t16-/m1/s1
InChIKeyIBVVZJHCFFCNLR-MRXNPFEDSA-N
XLogP2.78
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.78
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

2-methyl-5-phenylmethoxy-2,3-dihydro-1H-indole
CID 166452154
5-(2-methoxyethoxy)-2,3-dihydro-1H-indole-2-carboxylic acid
CID 174490296
benzyl 5-bromo-2,3-dihydro-1H-indole-2-carboxylate
CID 175268961
2-(2-methoxyphenyl)-5-phenylmethoxy-2,3-dihydro-1H-indole
CID 142624947
methyl (2S,5R)-5-(3-phenylmethoxyphenyl)pyrrolidine-2-carboxylate
CID 59468954
methyl (2S)-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-carboxylate
CID 101035313
methyl (2S,5S)-6-oxo-5-[(4-phenylmethoxyphenyl)methyl]piperazine-2-carboxylate
CID 13057035
methyl (3S)-6,8-diiodo-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 46872337
5-methoxy-N,N-dimethyl-2,3-dihydro-1H-indole-2-carboxamide
CID 70908053
methyl 2-(4-phenylmethoxyphenyl)acetate
CID 2756645
2-(6-methoxynaphthalene-2-carbonyl)-5-phenylmethoxy-2,3-dihydroinden-1-one
CID 69201252
ethane;N-[2-(5-phenylmethoxy-2,3-dihydro-1H-indol-3-yl)ethyl]acetamide
CID 156715163

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-5-phenylmethoxy-2,3-dihydro-1H-indole-2-carboxylate?
The IUPAC name of methyl (2R)-5-phenylmethoxy-2,3-dihydro-1H-indole-2-carboxylate (CID 57219346) is methyl (2R)-5-phenylmethoxy-2,3-dihydro-1H-indole-2-carboxylate.
What is the SMILES notation for methyl (2R)-5-phenylmethoxy-2,3-dihydro-1H-indole-2-carboxylate?
The canonical SMILES for methyl (2R)-5-phenylmethoxy-2,3-dihydro-1H-indole-2-carboxylate is COC(=O)[C@H]1Cc2cc(OCc3ccccc3)ccc2N1.
What is the InChIKey of methyl (2R)-5-phenylmethoxy-2,3-dihydro-1H-indole-2-carboxylate?
The InChIKey is IBVVZJHCFFCNLR-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H17NO3/c1-20-17(19)16-10-13-9-14(7-8-15(13)18-16)21-11-12-5-3-2-4-6-12/h2-9,16,18H,10-11H2,1H3/t16-/m1/s1.
What are the key properties of methyl (2R)-5-phenylmethoxy-2,3-dihydro-1H-indole-2-carboxylate?
methyl (2R)-5-phenylmethoxy-2,3-dihydro-1H-indole-2-carboxylate has a molecular weight of 283.33 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-5-phenylmethoxy-2,3-dihydro-1H-indole-2-carboxylate is sourced from PubChem (CID 57219346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).