tert-butyl N-[(3R)-1-benzyl-3-[(6-chloro-3-cyano-2-oxochromen-4-yl)methyl]-2-oxoindol-3-yl]carbamate

C31H26ClN3O5 — CID 164677791

IUPACtert-butyl N-[(3R)-1-benzyl-3-[(6-chloro-3-cyano-2-oxochromen-4-yl)methyl]-2-oxoindol-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@]1(Cc2c(C#N)c(=O)oc3ccc(Cl)cc23)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C31H26ClN3O5/c1-30(2,3)40-29(38)34-31(16-22-21-15-20(32)13-14-26(21)39-27(36)23(22)17-33)24-11-7-8-12-25(24)35(28(31)37)18-19-9-5-4-6-10-19/h4-15H,16,18H2,1-3H3,(H,34,38)/t31-/m1/s1
InChIKeyZYWIVHGRNHKQFQ-WJOKGBTCSA-N
MW556.02 g/mol
LogP5.83
Rot. Bonds5

About tert-butyl N-[(3R)-1-benzyl-3-[(6-chloro-3-cyano-2-oxochromen-4-yl)methyl]-2-oxoindol-3-yl]carbamate

tert-butyl N-[(3R)-1-benzyl-3-[(6-chloro-3-cyano-2-oxochromen-4-yl)methyl]-2-oxoindol-3-yl]carbamate (PubChem CID 164677791) has the molecular formula C31H26ClN3O5 and a molecular weight of 556.02 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-benzyl-3-[(6-chloro-3-cyano-2-oxochromen-4-yl)methyl]-2-oxoindol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-benzyl-3-[(6-chloro-3-cyano-2-oxochromen-4-yl)methyl]-2-oxoindol-3-yl]carbamate
PubChem CID164677791
Molecular FormulaC31H26ClN3O5
Molecular Weight556.02 g/mol
Exact Mass555.16
IUPAC Nametert-butyl N-[(3R)-1-benzyl-3-[(6-chloro-3-cyano-2-oxochromen-4-yl)methyl]-2-oxoindol-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@]1(Cc2c(C#N)c(=O)oc3ccc(Cl)cc23)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C31H26ClN3O5/c1-30(2,3)40-29(38)34-31(16-22-21-15-20(32)13-14-26(21)39-27(36)23(22)17-33)24-11-7-8-12-25(24)35(28(31)37)18-19-9-5-4-6-10-19/h4-15H,16,18H2,1-3H3,(H,34,38)/t31-/m1/s1
InChIKeyZYWIVHGRNHKQFQ-WJOKGBTCSA-N
XLogP5.83
TPSA112.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.02
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3R)-1-benzyl-3-[(7-chloro-3-cyano-2-oxochromen-4-yl)methyl]-2-oxoindol-3-yl]carbamate
CID 164677792
tert-butyl N-[(3R)-1-benzyl-6-bromo-3-[(3-cyano-2-oxochromen-4-yl)methyl]-2-oxoindol-3-yl]carbamate
CID 164679432
tert-butyl N-(1-benzyl-2-oxo-3-prop-2-enylindol-3-yl)carbamate
CID 102198631
tert-butyl N-[(3R)-1-benzyl-3-cyano-5-methyl-2-oxoindol-3-yl]carbamate
CID 71658099
tert-butyl N-[1-benzyl-3-(3-ethyl-2-oxo-1-benzofuran-3-yl)-2-oxoindol-3-yl]carbamate
CID 132560059
tert-butyl N-[(3S)-1-benzyl-5-bromo-3-hydroperoxy-2-oxoindol-3-yl]carbamate
CID 132821898
tert-butyl N-[(S)-[(3S)-1-benzyl-6-chloro-3-fluoro-2-oxoindol-3-yl]-phenylmethyl]carbamate
CID 164670221
tert-butyl 2-(2'-amino-3'-cyano-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-1-yl)acetate
CID 17273140
tert-butyl N-(5-chloro-3-cyano-1-methyl-2-oxoindol-3-yl)carbamate
CID 102430954
tert-butyl N-[2-[(2R)-1'-benzyl-5'-chloro-4-ethyl-3-methyl-2',6-dioxospiro[3H-pyran-2,3'-indole]-5-yl]phenyl]carbamate
CID 177472509
tert-butyl N-[(4S)-2-benzyl-4-(3-chlorophenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 175130121
methyl 2-[(1R)-1-[(3R)-1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoindol-3-yl]-2-methoxy-2-oxoethyl]-4-methylbenzoate
CID 154720893

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-benzyl-3-[(6-chloro-3-cyano-2-oxochromen-4-yl)methyl]-2-oxoindol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-benzyl-3-[(6-chloro-3-cyano-2-oxochromen-4-yl)methyl]-2-oxoindol-3-yl]carbamate (CID 164677791) is tert-butyl N-[(3R)-1-benzyl-3-[(6-chloro-3-cyano-2-oxochromen-4-yl)methyl]-2-oxoindol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-benzyl-3-[(6-chloro-3-cyano-2-oxochromen-4-yl)methyl]-2-oxoindol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-benzyl-3-[(6-chloro-3-cyano-2-oxochromen-4-yl)methyl]-2-oxoindol-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@]1(Cc2c(C#N)c(=O)oc3ccc(Cl)cc23)C(=O)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of tert-butyl N-[(3R)-1-benzyl-3-[(6-chloro-3-cyano-2-oxochromen-4-yl)methyl]-2-oxoindol-3-yl]carbamate?
The InChIKey is ZYWIVHGRNHKQFQ-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H26ClN3O5/c1-30(2,3)40-29(38)34-31(16-22-21-15-20(32)13-14-26(21)39-27(36)23(22)17-33)24-11-7-8-12-25(24)35(28(31)37)18-19-9-5-4-6-10-19/h4-15H,16,18H2,1-3H3,(H,34,38)/t31-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-benzyl-3-[(6-chloro-3-cyano-2-oxochromen-4-yl)methyl]-2-oxoindol-3-yl]carbamate?
tert-butyl N-[(3R)-1-benzyl-3-[(6-chloro-3-cyano-2-oxochromen-4-yl)methyl]-2-oxoindol-3-yl]carbamate has a molecular weight of 556.02 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-benzyl-3-[(6-chloro-3-cyano-2-oxochromen-4-yl)methyl]-2-oxoindol-3-yl]carbamate is sourced from PubChem (CID 164677791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).