1-benzyl-3-[(2S)-3-phenylmethoxy-2-(tritylamino)propanoyl]-3H-indol-2-one

C44H38N2O3 — CID 25098713

IUPAC1-benzyl-3-[(2S)-3-phenylmethoxy-2-(tritylamino)propanoyl]-3H-indol-2-one
SMILESO=C(C1C(=O)N(Cc2ccccc2)c2ccccc21)[C@H](COCc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H38N2O3/c47-42(41-38-28-16-17-29-40(38)46(43(41)48)30-33-18-6-1-7-19-33)39(32-49-31-34-20-8-2-9-21-34)45-44(35-22-10-3-11-23-35,36-24-12-4-13-25-36)37-26-14-5-15-27-37/h1-29,39,41,45H,30-32H2/t39-,41?/m0/s1
InChIKeyIMNIRPHVGHBNKX-JFKYFZFSSA-N
MW642.80 g/mol
LogP8.05
Rot. Bonds13

About 1-benzyl-3-[(2S)-3-phenylmethoxy-2-(tritylamino)propanoyl]-3H-indol-2-one

1-benzyl-3-[(2S)-3-phenylmethoxy-2-(tritylamino)propanoyl]-3H-indol-2-one (PubChem CID 25098713) has the molecular formula C44H38N2O3 and a molecular weight of 642.80 g/mol. Its IUPAC name is 1-benzyl-3-[(2S)-3-phenylmethoxy-2-(tritylamino)propanoyl]-3H-indol-2-one.

Molecular Properties

Compound Name1-benzyl-3-[(2S)-3-phenylmethoxy-2-(tritylamino)propanoyl]-3H-indol-2-one
PubChem CID25098713
Molecular FormulaC44H38N2O3
Molecular Weight642.80 g/mol
Exact Mass642.29
IUPAC Name1-benzyl-3-[(2S)-3-phenylmethoxy-2-(tritylamino)propanoyl]-3H-indol-2-one
SMILESO=C(C1C(=O)N(Cc2ccccc2)c2ccccc21)[C@H](COCc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H38N2O3/c47-42(41-38-28-16-17-29-40(38)46(43(41)48)30-33-18-6-1-7-19-33)39(32-49-31-34-20-8-2-9-21-34)45-44(35-22-10-3-11-23-35,36-24-12-4-13-25-36)37-26-14-5-15-27-37/h1-29,39,41,45H,30-32H2/t39-,41?/m0/s1
InChIKeyIMNIRPHVGHBNKX-JFKYFZFSSA-N
XLogP8.05
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(3S,4'R,6'R)-1-benzyl-4'-(benzylamino)-6'-propylspiro[indole-3,2'-oxane]-2-one
CID 134153425
benzyl (2S)-3-(2-oxo-1,3-dihydroindol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 145990635
(3S,3'S,4'R,6'S,8'R,8'aR)-6'-(2-methylpropyl)-3',4',8'-triphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
CID 172452605
(4S)-N-benzyl-2-diazo-3-oxo-N-phenyl-5-phenylmethoxy-4-(tritylamino)pentanamide
CID 137300457
N-[(1R,2S,6R)-1'-benzyl-2'-oxo-6-phenylmethoxyspiro[cyclohexane-2,3'-indole]-1-yl]-3-phenylpropanamide
CID 56947251
ethyl 2-[[(2S)-2-ethoxycarbonyl-4-phenylbutyl]-[4-(phenylmethoxycarbonylamino)butyl]carbamoyl]-1,3-dihydroindole-2-carboxylate
CID 53737940
ethyl (2S)-2-[[(2R)-2-ethoxycarbonyl-4-phenylbutyl]-[4-(phenylmethoxycarbonylamino)butyl]carbamoyl]-1,3-dihydroindole-2-carboxylate
CID 53737941
ethyl 2-[[(2R)-2-ethoxycarbonyl-4-phenylbutyl]-[4-(phenylmethoxycarbonylamino)butyl]carbamoyl]-1,3-dihydroindole-2-carboxylate
CID 53737942
N-[(1R,2S)-2-[(3aS,4S,9bS)-4-(phenylmethoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide
CID 57847303
N-[(1R,2S)-2-[(3aR,4R,9bR)-4-(phenylmethoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide
CID 57847306
N-[(1R,2S)-2-[4-(phenylmethoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide
CID 68575615
N-[(1R,2S)-2-[(3aR,4S,9bR)-4-(phenylmethoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide
CID 68575617

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(2S)-3-phenylmethoxy-2-(tritylamino)propanoyl]-3H-indol-2-one?
The IUPAC name of 1-benzyl-3-[(2S)-3-phenylmethoxy-2-(tritylamino)propanoyl]-3H-indol-2-one (CID 25098713) is 1-benzyl-3-[(2S)-3-phenylmethoxy-2-(tritylamino)propanoyl]-3H-indol-2-one.
What is the SMILES notation for 1-benzyl-3-[(2S)-3-phenylmethoxy-2-(tritylamino)propanoyl]-3H-indol-2-one?
The canonical SMILES for 1-benzyl-3-[(2S)-3-phenylmethoxy-2-(tritylamino)propanoyl]-3H-indol-2-one is O=C(C1C(=O)N(Cc2ccccc2)c2ccccc21)[C@H](COCc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzyl-3-[(2S)-3-phenylmethoxy-2-(tritylamino)propanoyl]-3H-indol-2-one?
The InChIKey is IMNIRPHVGHBNKX-JFKYFZFSSA-N. The full InChI is InChI=1S/C44H38N2O3/c47-42(41-38-28-16-17-29-40(38)46(43(41)48)30-33-18-6-1-7-19-33)39(32-49-31-34-20-8-2-9-21-34)45-44(35-22-10-3-11-23-35,36-24-12-4-13-25-36)37-26-14-5-15-27-37/h1-29,39,41,45H,30-32H2/t39-,41?/m0/s1.
What are the key properties of 1-benzyl-3-[(2S)-3-phenylmethoxy-2-(tritylamino)propanoyl]-3H-indol-2-one?
1-benzyl-3-[(2S)-3-phenylmethoxy-2-(tritylamino)propanoyl]-3H-indol-2-one has a molecular weight of 642.80 g/mol, XLogP of 8.05, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(2S)-3-phenylmethoxy-2-(tritylamino)propanoyl]-3H-indol-2-one is sourced from PubChem (CID 25098713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).