ethyl (2S)-1-[(4R)-4-ethoxycarbonyl-10-phenyldecanoyl]-2,3-dihydroindole-2-carboxylate

C30H39NO5 — CID 70507548

IUPACethyl (2S)-1-[(4R)-4-ethoxycarbonyl-10-phenyldecanoyl]-2,3-dihydroindole-2-carboxylate
SMILESCCOC(=O)[C@H](CCCCCCc1ccccc1)CCC(=O)N1c2ccccc2C[C@H]1C(=O)OCC
InChIInChI=1S/C30H39NO5/c1-3-35-29(33)24(17-11-6-5-8-14-23-15-9-7-10-16-23)20-21-28(32)31-26-19-13-12-18-25(26)22-27(31)30(34)36-4-2/h7,9-10,12-13,15-16,18-19,24,27H,3-6,8,11,14,17,20-22H2,1-2H3/t24-,27+/m1/s1
InChIKeyYOZFVGROEDTAPX-SQHAQQRYSA-N
MW493.64 g/mol
LogP5.66
Rot. Bonds14

About ethyl (2S)-1-[(4R)-4-ethoxycarbonyl-10-phenyldecanoyl]-2,3-dihydroindole-2-carboxylate

ethyl (2S)-1-[(4R)-4-ethoxycarbonyl-10-phenyldecanoyl]-2,3-dihydroindole-2-carboxylate (PubChem CID 70507548) has the molecular formula C30H39NO5 and a molecular weight of 493.64 g/mol. Its IUPAC name is ethyl (2S)-1-[(4R)-4-ethoxycarbonyl-10-phenyldecanoyl]-2,3-dihydroindole-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[(4R)-4-ethoxycarbonyl-10-phenyldecanoyl]-2,3-dihydroindole-2-carboxylate
PubChem CID70507548
Molecular FormulaC30H39NO5
Molecular Weight493.64 g/mol
Exact Mass493.28
IUPAC Nameethyl (2S)-1-[(4R)-4-ethoxycarbonyl-10-phenyldecanoyl]-2,3-dihydroindole-2-carboxylate
SMILESCCOC(=O)[C@H](CCCCCCc1ccccc1)CCC(=O)N1c2ccccc2C[C@H]1C(=O)OCC
InChIInChI=1S/C30H39NO5/c1-3-35-29(33)24(17-11-6-5-8-14-23-15-9-7-10-16-23)20-21-28(32)31-26-19-13-12-18-25(26)22-27(31)30(34)36-4-2/h7,9-10,12-13,15-16,18-19,24,27H,3-6,8,11,14,17,20-22H2,1-2H3/t24-,27+/m1/s1
InChIKeyYOZFVGROEDTAPX-SQHAQQRYSA-N
XLogP5.66
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.64
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-1-[(4R)-4-amino-5-oxo-6-phenylhexanoyl]-2,3-dihydroindole-2-carboxylate
CID 86740643
methyl (2S)-1-(4-ethoxycarbonyl-8-imidazo[1,5-a]pyridin-5-yloctanoyl)-2,3-dihydroindole-2-carboxylate
CID 10005836
ethyl 1-(2-phenylmethoxypropanoyl)-2,3-dihydroindole-2-carboxylate
CID 77462167
ethyl (2S)-1-(2-oxo-2-phenylacetyl)-2,3-dihydroindole-2-carboxylate
CID 11727048
1-heptanoyl-2,3-dihydroindole-2-carboxylic acid
CID 43359818
(2S)-1-[(2R)-5-ethoxy-2-methyl-5-oxopentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 13105695
(2S)-1-[(2R)-5-ethoxy-5-oxo-2-propan-2-ylpentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 22822753
4-phenylbutyl 2-heptylundecanoate
CID 129279311
4-phenylbutyl 2-butyloctanoate
CID 129279338
3-phenylpropyl 2-heptylundecanoate
CID 129279131
benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3-dihydroindole-2-carboxylate
CID 86612047
(2S)-2-ethoxycarbonyl-10-phenyldecanoic acid
CID 129394808

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[(4R)-4-ethoxycarbonyl-10-phenyldecanoyl]-2,3-dihydroindole-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[(4R)-4-ethoxycarbonyl-10-phenyldecanoyl]-2,3-dihydroindole-2-carboxylate (CID 70507548) is ethyl (2S)-1-[(4R)-4-ethoxycarbonyl-10-phenyldecanoyl]-2,3-dihydroindole-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[(4R)-4-ethoxycarbonyl-10-phenyldecanoyl]-2,3-dihydroindole-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[(4R)-4-ethoxycarbonyl-10-phenyldecanoyl]-2,3-dihydroindole-2-carboxylate is CCOC(=O)[C@H](CCCCCCc1ccccc1)CCC(=O)N1c2ccccc2C[C@H]1C(=O)OCC.
What is the InChIKey of ethyl (2S)-1-[(4R)-4-ethoxycarbonyl-10-phenyldecanoyl]-2,3-dihydroindole-2-carboxylate?
The InChIKey is YOZFVGROEDTAPX-SQHAQQRYSA-N. The full InChI is InChI=1S/C30H39NO5/c1-3-35-29(33)24(17-11-6-5-8-14-23-15-9-7-10-16-23)20-21-28(32)31-26-19-13-12-18-25(26)22-27(31)30(34)36-4-2/h7,9-10,12-13,15-16,18-19,24,27H,3-6,8,11,14,17,20-22H2,1-2H3/t24-,27+/m1/s1.
What are the key properties of ethyl (2S)-1-[(4R)-4-ethoxycarbonyl-10-phenyldecanoyl]-2,3-dihydroindole-2-carboxylate?
ethyl (2S)-1-[(4R)-4-ethoxycarbonyl-10-phenyldecanoyl]-2,3-dihydroindole-2-carboxylate has a molecular weight of 493.64 g/mol, XLogP of 5.66, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[(4R)-4-ethoxycarbonyl-10-phenyldecanoyl]-2,3-dihydroindole-2-carboxylate is sourced from PubChem (CID 70507548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).