ethyl (6S)-6-(3,4-dimethoxyphenyl)-4-oxo-3-propyl-1,5,6,7-tetrahydroindole-2-carboxylate

C22H27NO5 — CID 2236351

IUPACethyl (6S)-6-(3,4-dimethoxyphenyl)-4-oxo-3-propyl-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCCc1c(C(=O)OCC)[nH]c2c1C(=O)C[C@@H](c1ccc(OC)c(OC)c1)C2
InChIInChI=1S/C22H27NO5/c1-5-7-15-20-16(23-21(15)22(25)28-6-2)10-14(11-17(20)24)13-8-9-18(26-3)19(12-13)27-4/h8-9,12,14,23H,5-7,10-11H2,1-4H3/t14-/m0/s1
InChIKeyZVPNNRMSFZUBLZ-AWEZNQCLSA-N
MW385.46 g/mol
LogP4.07
Rot. Bonds7

About ethyl (6S)-6-(3,4-dimethoxyphenyl)-4-oxo-3-propyl-1,5,6,7-tetrahydroindole-2-carboxylate

ethyl (6S)-6-(3,4-dimethoxyphenyl)-4-oxo-3-propyl-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 2236351) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is ethyl (6S)-6-(3,4-dimethoxyphenyl)-4-oxo-3-propyl-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-6-(3,4-dimethoxyphenyl)-4-oxo-3-propyl-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID2236351
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Nameethyl (6S)-6-(3,4-dimethoxyphenyl)-4-oxo-3-propyl-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCCc1c(C(=O)OCC)[nH]c2c1C(=O)C[C@@H](c1ccc(OC)c(OC)c1)C2
InChIInChI=1S/C22H27NO5/c1-5-7-15-20-16(23-21(15)22(25)28-6-2)10-14(11-17(20)24)13-8-9-18(26-3)19(12-13)27-4/h8-9,12,14,23H,5-7,10-11H2,1-4H3/t14-/m0/s1
InChIKeyZVPNNRMSFZUBLZ-AWEZNQCLSA-N
XLogP4.07
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (6S)-6-(3,4-dimethoxyphenyl)-4-oxo-3-propyl-1,5,6,7-tetrahydroindole-2-carboxylate with MolForge

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Related Compounds

butyl 6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17380016
ethyl (6S)-6-(4-methoxyphenyl)-3-[2-(3-methoxyphenyl)ethyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 41123503
(4-methoxyphenyl)methyl (6R)-6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 40774616
ethyl 6-(2-chlorophenyl)-4-oxo-3-propyl-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17285587
ethyl (7R)-7-(3,4-dimethoxyphenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate
CID 29102064
ethyl (6R)-6-(4-chlorophenyl)-3-[(2-methoxyphenyl)methyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 41123460
ethyl 3-benzyl-6-(2,5-dimethoxyphenyl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17285661
ethyl (6R)-6-(3-methoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 866785
[(1R,2S)-2-methylcyclopentyl] (6R)-6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 27136962
ethyl 3-(2-cyclohexylethyl)-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17285654
butyl 3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate
CID 5309717
ethyl (4S,7R)-4-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 994572

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-(3,4-dimethoxyphenyl)-4-oxo-3-propyl-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of ethyl (6S)-6-(3,4-dimethoxyphenyl)-4-oxo-3-propyl-1,5,6,7-tetrahydroindole-2-carboxylate (CID 2236351) is ethyl (6S)-6-(3,4-dimethoxyphenyl)-4-oxo-3-propyl-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for ethyl (6S)-6-(3,4-dimethoxyphenyl)-4-oxo-3-propyl-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for ethyl (6S)-6-(3,4-dimethoxyphenyl)-4-oxo-3-propyl-1,5,6,7-tetrahydroindole-2-carboxylate is CCCc1c(C(=O)OCC)[nH]c2c1C(=O)C[C@@H](c1ccc(OC)c(OC)c1)C2.
What is the InChIKey of ethyl (6S)-6-(3,4-dimethoxyphenyl)-4-oxo-3-propyl-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is ZVPNNRMSFZUBLZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H27NO5/c1-5-7-15-20-16(23-21(15)22(25)28-6-2)10-14(11-17(20)24)13-8-9-18(26-3)19(12-13)27-4/h8-9,12,14,23H,5-7,10-11H2,1-4H3/t14-/m0/s1.
What are the key properties of ethyl (6S)-6-(3,4-dimethoxyphenyl)-4-oxo-3-propyl-1,5,6,7-tetrahydroindole-2-carboxylate?
ethyl (6S)-6-(3,4-dimethoxyphenyl)-4-oxo-3-propyl-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-6-(3,4-dimethoxyphenyl)-4-oxo-3-propyl-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 2236351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).