(3S,3aR)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1-[(4-phenylphenyl)methyl]-3,4,5,6-tetrahydroindole-3a-carboxylate

C25H25N2O4- — CID 171137573

IUPAC(3S,3aR)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1-[(4-phenylphenyl)methyl]-3,4,5,6-tetrahydroindole-3a-carboxylate
SMILESCNC(=O)C[C@@H]1C(=O)N(Cc2ccc(-c3ccccc3)cc2)C2=CCCC[C@]21C(=O)[O-]
InChIInChI=1S/C25H26N2O4/c1-26-22(28)15-20-23(29)27(21-9-5-6-14-25(20,21)24(30)31)16-17-10-12-19(13-11-17)18-7-3-2-4-8-18/h2-4,7-13,20H,5-6,14-16H2,1H3,(H,26,28)(H,30,31)/p-1/t20-,25-/m1/s1
InChIKeyDDRFEPKAGUAAEF-CJFMBICVSA-M
MW417.49 g/mol
LogP2.25
Rot. Bonds6

About (3S,3aR)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1-[(4-phenylphenyl)methyl]-3,4,5,6-tetrahydroindole-3a-carboxylate

(3S,3aR)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1-[(4-phenylphenyl)methyl]-3,4,5,6-tetrahydroindole-3a-carboxylate (PubChem CID 171137573) has the molecular formula C25H25N2O4- and a molecular weight of 417.49 g/mol. Its IUPAC name is (3S,3aR)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1-[(4-phenylphenyl)methyl]-3,4,5,6-tetrahydroindole-3a-carboxylate.

Molecular Properties

Compound Name(3S,3aR)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1-[(4-phenylphenyl)methyl]-3,4,5,6-tetrahydroindole-3a-carboxylate
PubChem CID171137573
Molecular FormulaC25H25N2O4-
Molecular Weight417.49 g/mol
Exact Mass417.18
IUPAC Name(3S,3aR)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1-[(4-phenylphenyl)methyl]-3,4,5,6-tetrahydroindole-3a-carboxylate
SMILESCNC(=O)C[C@@H]1C(=O)N(Cc2ccc(-c3ccccc3)cc2)C2=CCCC[C@]21C(=O)[O-]
InChIInChI=1S/C25H26N2O4/c1-26-22(28)15-20-23(29)27(21-9-5-6-14-25(20,21)24(30)31)16-17-10-12-19(13-11-17)18-7-3-2-4-8-18/h2-4,7-13,20H,5-6,14-16H2,1H3,(H,26,28)(H,30,31)/p-1/t20-,25-/m1/s1
InChIKeyDDRFEPKAGUAAEF-CJFMBICVSA-M
XLogP2.25
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
methyl (3S,4aS)-1-benzyl-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
CID 53300074
2-(1-benzyl-5-oxopyrrolidin-3-yl)-N-methylacetamide
CID 139763375
(4R,4aS)-1-benzyl-4,4a-dimethyl-4,5,6,7-tetrahydro-3H-quinolin-2-one
CID 101093631
3-[(4-phenylphenyl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 4825856
2-[(3S,4R)-1-benzyl-2-oxo-4-propylpyrrolidin-3-yl]-N-methylacetamide
CID 53239998
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
2-[(3R)-1-benzyl-4,4-dimethyl-2-oxopyrrolidin-3-yl]-N-phenylacetamide
CID 53240006
2-[(4-phenylphenyl)methyl]isoindole-1,3-dione
CID 7663732
2-[[8,10-dioxo-7-[(4-phenylphenyl)methyl]-7-azaspiro[4.5]decane-9-carbonyl]amino]acetic acid
CID 123473848
N-[3-benzyl-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2,4-dichlorobenzamide
CID 19584955
methyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(benzylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
CID 53383587

Frequently Asked Questions

What is the IUPAC name of (3S,3aR)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1-[(4-phenylphenyl)methyl]-3,4,5,6-tetrahydroindole-3a-carboxylate?
The IUPAC name of (3S,3aR)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1-[(4-phenylphenyl)methyl]-3,4,5,6-tetrahydroindole-3a-carboxylate (CID 171137573) is (3S,3aR)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1-[(4-phenylphenyl)methyl]-3,4,5,6-tetrahydroindole-3a-carboxylate.
What is the SMILES notation for (3S,3aR)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1-[(4-phenylphenyl)methyl]-3,4,5,6-tetrahydroindole-3a-carboxylate?
The canonical SMILES for (3S,3aR)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1-[(4-phenylphenyl)methyl]-3,4,5,6-tetrahydroindole-3a-carboxylate is CNC(=O)C[C@@H]1C(=O)N(Cc2ccc(-c3ccccc3)cc2)C2=CCCC[C@]21C(=O)[O-].
What is the InChIKey of (3S,3aR)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1-[(4-phenylphenyl)methyl]-3,4,5,6-tetrahydroindole-3a-carboxylate?
The InChIKey is DDRFEPKAGUAAEF-CJFMBICVSA-M. The full InChI is InChI=1S/C25H26N2O4/c1-26-22(28)15-20-23(29)27(21-9-5-6-14-25(20,21)24(30)31)16-17-10-12-19(13-11-17)18-7-3-2-4-8-18/h2-4,7-13,20H,5-6,14-16H2,1H3,(H,26,28)(H,30,31)/p-1/t20-,25-/m1/s1.
What are the key properties of (3S,3aR)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1-[(4-phenylphenyl)methyl]-3,4,5,6-tetrahydroindole-3a-carboxylate?
(3S,3aR)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1-[(4-phenylphenyl)methyl]-3,4,5,6-tetrahydroindole-3a-carboxylate has a molecular weight of 417.49 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1-[(4-phenylphenyl)methyl]-3,4,5,6-tetrahydroindole-3a-carboxylate is sourced from PubChem (CID 171137573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).