methyl 1-[(2S,5S)-5-(phenylmethoxymethyl)-2,5-dihydrofuran-2-yl]indole-3-carboxylate

C22H21NO4 — CID 142510043

IUPACmethyl 1-[(2S,5S)-5-(phenylmethoxymethyl)-2,5-dihydrofuran-2-yl]indole-3-carboxylate
SMILESCOC(=O)c1cn([C@@H]2C=C[C@@H](COCc3ccccc3)O2)c2ccccc12
InChIInChI=1S/C22H21NO4/c1-25-22(24)19-13-23(20-10-6-5-9-18(19)20)21-12-11-17(27-21)15-26-14-16-7-3-2-4-8-16/h2-13,17,21H,14-15H2,1H3/t17-,21-/m0/s1
InChIKeyHWBNVDCYFRFRKU-UWJYYQICSA-N
MW363.41 g/mol
LogP4.10
Rot. Bonds6

About methyl 1-[(2S,5S)-5-(phenylmethoxymethyl)-2,5-dihydrofuran-2-yl]indole-3-carboxylate

methyl 1-[(2S,5S)-5-(phenylmethoxymethyl)-2,5-dihydrofuran-2-yl]indole-3-carboxylate (PubChem CID 142510043) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is methyl 1-[(2S,5S)-5-(phenylmethoxymethyl)-2,5-dihydrofuran-2-yl]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2S,5S)-5-(phenylmethoxymethyl)-2,5-dihydrofuran-2-yl]indole-3-carboxylate
PubChem CID142510043
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Namemethyl 1-[(2S,5S)-5-(phenylmethoxymethyl)-2,5-dihydrofuran-2-yl]indole-3-carboxylate
SMILESCOC(=O)c1cn([C@@H]2C=C[C@@H](COCc3ccccc3)O2)c2ccccc12
InChIInChI=1S/C22H21NO4/c1-25-22(24)19-13-23(20-10-6-5-9-18(19)20)21-12-11-17(27-21)15-26-14-16-7-3-2-4-8-16/h2-13,17,21H,14-15H2,1H3/t17-,21-/m0/s1
InChIKeyHWBNVDCYFRFRKU-UWJYYQICSA-N
XLogP4.10
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-methyl-1-[(5S)-5-(phenylmethoxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 139721718
methyl 1-(oxolan-2-yl)indole-3-carboxylate
CID 122385558
methyl 1-(furan-2-carbonyl)indole-3-carboxylate
CID 703721
2-(3-methoxycarbonylindol-1-yl)acetic acid
CID 4962452
methyl (2S,3R)-3-(phenylmethoxymethyl)oxirane-2-carboxylate
CID 101113540
methyl 1-[(4-bromophenyl)methyl]indole-3-carboxylate
CID 973154
methyl 7-phenylmethoxypyrido[1,2-a]indole-10-carboxylate
CID 66667117
N-[(2R,3S,4S,5S)-2-methoxy-4-(1-methylindol-3-yl)-5-(phenylmethoxymethyl)oxolan-3-yl]acetamide
CID 10319283
methyl 5-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]furan-2-carboxylate
CID 10897647
methyl 4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
CID 135018378
[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-20,25-bis(acetyloxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-10,15,30,35-tetrakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate
CID 44606511
methyl (2R,3aS,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
CID 135018494

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2S,5S)-5-(phenylmethoxymethyl)-2,5-dihydrofuran-2-yl]indole-3-carboxylate?
The IUPAC name of methyl 1-[(2S,5S)-5-(phenylmethoxymethyl)-2,5-dihydrofuran-2-yl]indole-3-carboxylate (CID 142510043) is methyl 1-[(2S,5S)-5-(phenylmethoxymethyl)-2,5-dihydrofuran-2-yl]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[(2S,5S)-5-(phenylmethoxymethyl)-2,5-dihydrofuran-2-yl]indole-3-carboxylate?
The canonical SMILES for methyl 1-[(2S,5S)-5-(phenylmethoxymethyl)-2,5-dihydrofuran-2-yl]indole-3-carboxylate is COC(=O)c1cn([C@@H]2C=C[C@@H](COCc3ccccc3)O2)c2ccccc12.
What is the InChIKey of methyl 1-[(2S,5S)-5-(phenylmethoxymethyl)-2,5-dihydrofuran-2-yl]indole-3-carboxylate?
The InChIKey is HWBNVDCYFRFRKU-UWJYYQICSA-N. The full InChI is InChI=1S/C22H21NO4/c1-25-22(24)19-13-23(20-10-6-5-9-18(19)20)21-12-11-17(27-21)15-26-14-16-7-3-2-4-8-16/h2-13,17,21H,14-15H2,1H3/t17-,21-/m0/s1.
What are the key properties of methyl 1-[(2S,5S)-5-(phenylmethoxymethyl)-2,5-dihydrofuran-2-yl]indole-3-carboxylate?
methyl 1-[(2S,5S)-5-(phenylmethoxymethyl)-2,5-dihydrofuran-2-yl]indole-3-carboxylate has a molecular weight of 363.41 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2S,5S)-5-(phenylmethoxymethyl)-2,5-dihydrofuran-2-yl]indole-3-carboxylate is sourced from PubChem (CID 142510043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).