ethyl (3R,3aS)-1-[2-(4-chlorophenyl)ethyl]-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydroindole-3a-carboxylate

C31H37ClN2O4 — CID 71501660

IUPACethyl (3R,3aS)-1-[2-(4-chlorophenyl)ethyl]-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydroindole-3a-carboxylate
SMILESCCOC(=O)[C@]12CCCC=C1N(CCc1ccc(Cl)cc1)C(=O)[C@@H]2CC(=O)NCCCCc1ccccc1
InChIInChI=1S/C31H37ClN2O4/c1-2-38-30(37)31-19-8-6-13-27(31)34(21-18-24-14-16-25(32)17-15-24)29(36)26(31)22-28(35)33-20-9-7-12-23-10-4-3-5-11-23/h3-5,10-11,13-17,26H,2,6-9,12,18-22H2,1H3,(H,33,35)/t26-,31-/m0/s1
InChIKeyPIWMUPCEFNZFKX-HVNZXBJASA-N
MW537.10 g/mol
LogP5.49
Rot. Bonds12

About ethyl (3R,3aS)-1-[2-(4-chlorophenyl)ethyl]-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydroindole-3a-carboxylate

ethyl (3R,3aS)-1-[2-(4-chlorophenyl)ethyl]-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydroindole-3a-carboxylate (PubChem CID 71501660) has the molecular formula C31H37ClN2O4 and a molecular weight of 537.10 g/mol. Its IUPAC name is ethyl (3R,3aS)-1-[2-(4-chlorophenyl)ethyl]-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydroindole-3a-carboxylate.

Molecular Properties

Compound Nameethyl (3R,3aS)-1-[2-(4-chlorophenyl)ethyl]-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydroindole-3a-carboxylate
PubChem CID71501660
Molecular FormulaC31H37ClN2O4
Molecular Weight537.10 g/mol
Exact Mass536.24
IUPAC Nameethyl (3R,3aS)-1-[2-(4-chlorophenyl)ethyl]-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydroindole-3a-carboxylate
SMILESCCOC(=O)[C@]12CCCC=C1N(CCc1ccc(Cl)cc1)C(=O)[C@@H]2CC(=O)NCCCCc1ccccc1
InChIInChI=1S/C31H37ClN2O4/c1-2-38-30(37)31-19-8-6-13-27(31)34(21-18-24-14-16-25(32)17-15-24)29(36)26(31)22-28(35)33-20-9-7-12-23-10-4-3-5-11-23/h3-5,10-11,13-17,26H,2,6-9,12,18-22H2,1H3,(H,33,35)/t26-,31-/m0/s1
InChIKeyPIWMUPCEFNZFKX-HVNZXBJASA-N
XLogP5.49
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.10
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R,4aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
CID 71502020
(3S,3aR)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1-[(4-phenylphenyl)methyl]-3,4,5,6-tetrahydroindole-3a-carboxylate
CID 171137573
ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
CID 53300239
methyl (3R,4aR,5R,7R)-1-[2-(cyclohexen-1-yl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
CID 56589256
ethyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
CID 53300068
2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N-(3-phenylpropyl)acetamide
CID 46294928
N-[2-(4-chlorophenyl)ethyl]-2-(3-phenylpropylamino)acetamide
CID 109002927
2-[1-[2-(cyclohexen-1-yl)ethyl]-6-methyl-5-(morpholine-4-carbonyl)-2-oxo-3,4-dihydropyridin-3-yl]-N-(4-phenylbutyl)acetamide
CID 46904007
methyl (3S,4aS)-1-benzyl-3-[2-(3-butoxypropylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
CID 53300092
3-[acetyl-[(4-chlorophenyl)methyl]amino]-N-(3-phenylpropyl)propanamide
CID 113119612
2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[6-(4-chlorophenyl)hexyl]acetamide
CID 19605277
2-(1-methyl-3,5-dioxopyrazolidin-4-yl)-N-(3-phenylpropyl)acetamide
CID 110703494

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,3aS)-1-[2-(4-chlorophenyl)ethyl]-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydroindole-3a-carboxylate?
The IUPAC name of ethyl (3R,3aS)-1-[2-(4-chlorophenyl)ethyl]-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydroindole-3a-carboxylate (CID 71501660) is ethyl (3R,3aS)-1-[2-(4-chlorophenyl)ethyl]-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydroindole-3a-carboxylate.
What is the SMILES notation for ethyl (3R,3aS)-1-[2-(4-chlorophenyl)ethyl]-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydroindole-3a-carboxylate?
The canonical SMILES for ethyl (3R,3aS)-1-[2-(4-chlorophenyl)ethyl]-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydroindole-3a-carboxylate is CCOC(=O)[C@]12CCCC=C1N(CCc1ccc(Cl)cc1)C(=O)[C@@H]2CC(=O)NCCCCc1ccccc1.
What is the InChIKey of ethyl (3R,3aS)-1-[2-(4-chlorophenyl)ethyl]-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydroindole-3a-carboxylate?
The InChIKey is PIWMUPCEFNZFKX-HVNZXBJASA-N. The full InChI is InChI=1S/C31H37ClN2O4/c1-2-38-30(37)31-19-8-6-13-27(31)34(21-18-24-14-16-25(32)17-15-24)29(36)26(31)22-28(35)33-20-9-7-12-23-10-4-3-5-11-23/h3-5,10-11,13-17,26H,2,6-9,12,18-22H2,1H3,(H,33,35)/t26-,31-/m0/s1.
What are the key properties of ethyl (3R,3aS)-1-[2-(4-chlorophenyl)ethyl]-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydroindole-3a-carboxylate?
ethyl (3R,3aS)-1-[2-(4-chlorophenyl)ethyl]-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydroindole-3a-carboxylate has a molecular weight of 537.10 g/mol, XLogP of 5.49, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,3aS)-1-[2-(4-chlorophenyl)ethyl]-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydroindole-3a-carboxylate is sourced from PubChem (CID 71501660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).